We report study of Cl III for its large number of fine structure bound levels, 890, with $nleq$10 and $lleq$9, and 1/2 $leq j leq$ 19/2 of even and odd parities with spectroscopic designations and photoionization cross sections ($sigma_{PI}$) of the levels revealing various characteristic features. Various resonant structures and the shapes of the background, and their interference in $sigma_{PI}$ are illustrated for the ground, excited equivalent electron, low and high lying excited levels with single valence electron, and effects of fine structure couplings. $sigma_{PI}$ of the ground level shows Rydberg series of resonances on smooth background, and of equivalent electron levels producing strong closely spaced Rydberg series of resonances belonging to the low lying core ion excitation thresholds. They will impact applications in low temperature plasma. For the single valence electron excited levels, we find that $sigma_{PI}$ of low lying excited states are dominated by Rydberg series of resonances and of high lying excited states exhibit prominent broad feature of Seaton resonances. Partial photoionization cross sections of the ground level for leaving the core ion in the ground and various excited levels are also presented for applications in plasma modeling. The study was carried out in relativistic Breit-Pauli R-matrix method using a large close coupling wave function expansion of 45 levels of the core ion configurations $3s^23p^2$, $3s3p^3$, $3s^23p3d$, $3s^23p4s$, $3s3p^23d$, and $3p^4$ with closed 1s, 2s, 2p orbitals. They belong to the optimized set of 13 configurations of Cl~IV, $3s^23p^2$, $3s3p^3$, $3s^23p3d$, $3s^23p4s$, $3s^23p4p$, $3s^23p4d$, $3s3p^23d$, $3s3p^24s$, $3s3p^24p$, $3p^4$, $3p^33d$, $3p^34s$, $3p^34p$. Cl III energies are in good agreement with measured values. $sigma_{PI}$ features of low lying levels were benchmark with observation carried out at Advanced Light Source at LBNL with very good agreement. The present set of high accuracy data should complete for any practical applications.
{"title":"Energy levels and characteristic features in photoionization of Cl III using the R-matrix method","authors":"S. Nahar","doi":"10.1139/cjp-2023-0320","DOIUrl":"https://doi.org/10.1139/cjp-2023-0320","url":null,"abstract":"We report study of Cl III for its large number of fine structure bound levels, 890, with $nleq$10 and $lleq$9, and 1/2 $leq j leq$ 19/2 of even and odd parities with spectroscopic designations and photoionization cross sections ($sigma_{PI}$) of the levels revealing various characteristic features. Various resonant structures and the shapes of the background, and their interference in $sigma_{PI}$ are illustrated for the ground, excited equivalent electron, low and high lying excited levels with single valence electron, and effects of fine structure couplings. $sigma_{PI}$ of the ground level shows Rydberg series of resonances on smooth background, and of equivalent electron levels producing strong closely spaced Rydberg series of resonances belonging to the low lying core ion excitation thresholds. They will impact applications in low temperature plasma. For the single valence electron excited levels, we find that $sigma_{PI}$ of low lying excited states are dominated by Rydberg series of resonances and of high lying excited states exhibit prominent broad feature of Seaton resonances. Partial photoionization cross sections of the ground level for leaving the core ion in the ground and various excited levels are also presented for applications in plasma modeling. The study was carried out in relativistic Breit-Pauli R-matrix method using a large close coupling wave function expansion of 45 levels of the core ion configurations $3s^23p^2$, $3s3p^3$, $3s^23p3d$, $3s^23p4s$, $3s3p^23d$, and $3p^4$ with closed 1s, 2s, 2p orbitals. They belong to the optimized set of 13 configurations of Cl~IV, $3s^23p^2$, $3s3p^3$, $3s^23p3d$, $3s^23p4s$, $3s^23p4p$, $3s^23p4d$, $3s3p^23d$, $3s3p^24s$, $3s3p^24p$, $3p^4$, $3p^33d$, $3p^34s$, $3p^34p$. Cl III energies are in good agreement with measured values. $sigma_{PI}$ features of low lying levels were benchmark with observation carried out at Advanced Light Source at LBNL with very good agreement. The present set of high accuracy data should complete for any practical applications.","PeriodicalId":9413,"journal":{"name":"Canadian Journal of Physics","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2024-06-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141375607","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
In this work, the considered model is contained in higher dimensional compactified space in the form of M4 × M6, where M6 is compact inner space. Since, for a higher dimensional cosmological model, Tachyon matter is an automatic and fantastic choice, we have supposed that the scalar field is driven by Tachyon together with the higher dimensional cosmological constant Λ. Our observation is that the theory provides a good solution for the cosmological scale factor of the present universe. Here, it is important that the forms of the tachyonic field φ and potential V are simple trigonometric hyperbolic functions. We study the cosmographical parameters with the equation of state parameter, statefinder parameters, jerk, snap and lark parameters. The graphical representations of cosmological parameters show the overall evolution of the universe under a tachyonic field in a higher dimensional model. The classical stability of the model due to small perturbations both for dark energy and metric are examined by the study of the square speed of sound and by the linear perturbation method. We also analyzed the model in ω-ω' cosmological plane.
{"title":"Cosmographic analysis of the dynamics of universe in higher dimensional compactified space with tachyonic field","authors":"Anup Kumar Singha, U. Debnath, Anirudh Pradhan","doi":"10.1139/cjp-2023-0195","DOIUrl":"https://doi.org/10.1139/cjp-2023-0195","url":null,"abstract":"In this work, the considered model is contained in higher dimensional compactified space in the form of M4 × M6, where M6 is compact inner space. Since, for a higher dimensional cosmological model, Tachyon matter is an automatic and fantastic choice, we have supposed that the scalar field is driven by Tachyon together with the higher dimensional cosmological constant Λ. Our observation is that the theory provides a good solution for the cosmological scale factor of the present universe. Here, it is important that the forms of the tachyonic field φ and potential V are simple trigonometric hyperbolic functions. We study the cosmographical parameters with the equation of state parameter, statefinder parameters, jerk, snap and lark parameters. The graphical representations of cosmological parameters show the overall evolution of the universe under a tachyonic field in a higher dimensional model. The classical stability of the model due to small perturbations both for dark energy and metric are examined by the study of the square speed of sound and by the linear perturbation method. We also analyzed the model in ω-ω' cosmological plane.","PeriodicalId":9413,"journal":{"name":"Canadian Journal of Physics","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2024-06-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141380810","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
We consider the ground state of Rydberg-dressed Bose gas with spin–orbit coupling and confined in a two-dimensional optical lattice. The effects of system’s parameters, especially the nonlocal Rydberg interaction and spin–orbit coupling, on the ground-state structure of such a system are explored in full parameter space. It is found that in the absence of spin–orbit coupling, the ground-state structure of the system changes from the initial optical lattice structure to a two-dimensional periodic one with the cell size decreasing with the strength of Rydberg interaction. In the presence of spin–orbit coupling, both the phase and the internal structure of unit cell show strong dependence on the strength of spin–orbit coupling. Finally, the strong interacting gas is also considered.
{"title":"Spin–orbit-coupled Bose gas with Rydberg interactions confined in a two-dimensional optical lattice","authors":"Lin-Xue Wang, Fang Kong, Hong-Li Yang, Hao-Han Zhai, Hui Liu, Xue-Ying Yang, Xiao-Fei Zhang","doi":"10.1139/cjp-2024-0012","DOIUrl":"https://doi.org/10.1139/cjp-2024-0012","url":null,"abstract":"We consider the ground state of Rydberg-dressed Bose gas with spin–orbit coupling and confined in a two-dimensional optical lattice. The effects of system’s parameters, especially the nonlocal Rydberg interaction and spin–orbit coupling, on the ground-state structure of such a system are explored in full parameter space. It is found that in the absence of spin–orbit coupling, the ground-state structure of the system changes from the initial optical lattice structure to a two-dimensional periodic one with the cell size decreasing with the strength of Rydberg interaction. In the presence of spin–orbit coupling, both the phase and the internal structure of unit cell show strong dependence on the strength of spin–orbit coupling. Finally, the strong interacting gas is also considered.","PeriodicalId":9413,"journal":{"name":"Canadian Journal of Physics","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2024-05-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140964325","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
In this study, we introduced a new nonlocal complex derivative operator in fractal dimension based concurrently on the concept of “nonlocal generalized complex backward-forward coordinates” and the “product-like fractal measure”. The quantization of the theory in fractal dimension leads to a higher order Schrödinger equation characterized by a higher order energy operator. As an illustration, we have discussed the cases of infinite quantum well and power-law potentials. Their associated zero-point energies were found to depend on the numerical value of the fractal dimension. For the infinite well, the decrease in zero-point energy with fractal dimension may result in the emission of large wavelengths photons observed experimentally in X-ray laser bursts emitted from the solid.
在这项研究中，我们基于 "非局部广义复数后向坐标 "和 "类积分形度量 "的概念，在分形维度上引入了一种新的非局部复数导数算子。分形维度理论的量子化导致了以高阶能量算子为特征的高阶薛定谔方程。作为说明，我们讨论了无限量子井和幂律势的情况。我们发现，它们的相关零点能取决于分形维度的数值。对于无限井，零点能随分形维度的降低而降低，这可能导致从固体发射的 X 射线激光猝发实验中观察到的大波长光子的发射。
{"title":"Higher order quantum waves in fractal dimensions from nonlocal complex derivative operator","authors":"R. El-Nabulsi, Waranont Anukool","doi":"10.1139/cjp-2024-0005","DOIUrl":"https://doi.org/10.1139/cjp-2024-0005","url":null,"abstract":"In this study, we introduced a new nonlocal complex derivative operator in fractal dimension based concurrently on the concept of “nonlocal generalized complex backward-forward coordinates” and the “product-like fractal measure”. The quantization of the theory in fractal dimension leads to a higher order Schrödinger equation characterized by a higher order energy operator. As an illustration, we have discussed the cases of infinite quantum well and power-law potentials. Their associated zero-point energies were found to depend on the numerical value of the fractal dimension. For the infinite well, the decrease in zero-point energy with fractal dimension may result in the emission of large wavelengths photons observed experimentally in X-ray laser bursts emitted from the solid.","PeriodicalId":9413,"journal":{"name":"Canadian Journal of Physics","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2024-05-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140992303","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
A moderately simple approximation to the radial wavefunction of an unbound particle which carries arbitrary angular momentum l( l + 1) and which scatters from any physical potential, including one with a Coulomb tail, is presented. The approximate wavefunction has the form of a linear combination of short- and long-range analytical functions that satisfies the correct boundary conditions at both the origin and at large distances. The coefficients of the short-range functions are determined by solving a matrix equation whose elements are highly suited to numerical quadrature, and which are hardly more difficult to evaluate for l ≫ 1 than for l = 0. The coefficients of the long-range functions are determined by both the nature of the interaction at large distances and the cusp condition on the wavefunction at the origin. This wavefunction has been tested by application to pure Coulomb scattering and to electron scattering from hydrogen within the 1s–2s–2p close coupling framework.
本文介绍了一个非束缚粒子径向波函数的适度简单近似，该粒子携带任意角动量 l( l + 1)，并从任何物理势（包括库仑尾）散射。近似波函数的形式是短程和长程分析函数的线性组合，在原点和大距离处都满足正确的边界条件。短程函数的系数是通过求解一个矩阵方程来确定的，该方程的元素非常适合数值二次方程，而且在 l ≫ 1 时的求值难度并不比 l = 0 时大。该波函数已通过应用于纯库仑散射和氢在 1s-2s-2p 紧密耦合框架内的电子散射进行了检验。
{"title":"A semi-analytic approximation for a single-particle continuum wavefunction","authors":"Robin Shakeshaft","doi":"10.1139/cjp-2023-0276","DOIUrl":"https://doi.org/10.1139/cjp-2023-0276","url":null,"abstract":"A moderately simple approximation to the radial wavefunction of an unbound particle which carries arbitrary angular momentum l( l + 1) and which scatters from any physical potential, including one with a Coulomb tail, is presented. The approximate wavefunction has the form of a linear combination of short- and long-range analytical functions that satisfies the correct boundary conditions at both the origin and at large distances. The coefficients of the short-range functions are determined by solving a matrix equation whose elements are highly suited to numerical quadrature, and which are hardly more difficult to evaluate for l ≫ 1 than for l = 0. The coefficients of the long-range functions are determined by both the nature of the interaction at large distances and the cusp condition on the wavefunction at the origin. This wavefunction has been tested by application to pure Coulomb scattering and to electron scattering from hydrogen within the 1s–2s–2p close coupling framework.","PeriodicalId":9413,"journal":{"name":"Canadian Journal of Physics","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2024-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140995007","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
U. Sharma, Pankaj, Nisha Muttathazhathu Ali, Krishna Kant Mishra
In the current study, a theoretical model for non-interacting new Tsallis holographic dark energy is constructed using the Granda–Oliveros as the IR cutoff with specified scale factor [Formula: see text]. The time-dependent deceleration parameter, with appropriate assumptions, yields this scale factor. The features of the deceleration parameter, equation of state parameter, density parameter, and jerk parameter are then investigated for this model. According to our findings, the cosmos has a normal thermal history, dark matter and dark energy eras occurring one after the other until dark energy eventually takes over entirely in the far future. Additionally, the evolution of the potential and pressure to indicate the universe’s accelerated expansion by using our model are studied. We investigate the evolution trajectory of statefinder parameters, which is consistent with ΛCDM model.
{"title":"New Tsallis holographic dark energy with Granda–Oliveros as IR-cutoff","authors":"U. Sharma, Pankaj, Nisha Muttathazhathu Ali, Krishna Kant Mishra","doi":"10.1139/cjp-2023-0286","DOIUrl":"https://doi.org/10.1139/cjp-2023-0286","url":null,"abstract":"In the current study, a theoretical model for non-interacting new Tsallis holographic dark energy is constructed using the Granda–Oliveros as the IR cutoff with specified scale factor [Formula: see text]. The time-dependent deceleration parameter, with appropriate assumptions, yields this scale factor. The features of the deceleration parameter, equation of state parameter, density parameter, and jerk parameter are then investigated for this model. According to our findings, the cosmos has a normal thermal history, dark matter and dark energy eras occurring one after the other until dark energy eventually takes over entirely in the far future. Additionally, the evolution of the potential and pressure to indicate the universe’s accelerated expansion by using our model are studied. We investigate the evolution trajectory of statefinder parameters, which is consistent with ΛCDM model.","PeriodicalId":9413,"journal":{"name":"Canadian Journal of Physics","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2024-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140996856","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
In this paper, we study the ground state of two-component spin–orbit-coupled (SOC) Bose–Einstein condensates with mass imbalance. Our results are based on the framework of mean-field Gross–Pitaevskii theory. The effects of unequal atomic mass and SOC strength are studied. Different density structures such as heliciform stripes, linear stripes and string vortex chains are found. Different density structures such as heliciform stripes, linear stripes and string vortex chains are found. With the increase of SOC strength, the azimuthal phase separation is kept while radial phase separation is broken. In addition, increasing the mass ratio is unfavorable to vortex formation, whereas more vortices can be generated by increasing the SOC strength. We also discuss the physical quantities such as angular momentum per atom and spin polarisation, for a larger mass ratio, showing that angular momentum gets a little bigger as the SOC strength increases and the first-order phase transition does not exist.
{"title":"Ground state of two-species spin–orbit-coupled in mass-imbalanced Bose condensates","authors":"Qiang Zhao","doi":"10.1139/cjp-2023-0318","DOIUrl":"https://doi.org/10.1139/cjp-2023-0318","url":null,"abstract":"In this paper, we study the ground state of two-component spin–orbit-coupled (SOC) Bose–Einstein condensates with mass imbalance. Our results are based on the framework of mean-field Gross–Pitaevskii theory. The effects of unequal atomic mass and SOC strength are studied. Different density structures such as heliciform stripes, linear stripes and string vortex chains are found. Different density structures such as heliciform stripes, linear stripes and string vortex chains are found. With the increase of SOC strength, the azimuthal phase separation is kept while radial phase separation is broken. In addition, increasing the mass ratio is unfavorable to vortex formation, whereas more vortices can be generated by increasing the SOC strength. We also discuss the physical quantities such as angular momentum per atom and spin polarisation, for a larger mass ratio, showing that angular momentum gets a little bigger as the SOC strength increases and the first-order phase transition does not exist.","PeriodicalId":9413,"journal":{"name":"Canadian Journal of Physics","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2024-05-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141017566","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
There are only limited theoretical results published on the transition properties of the X1Σ+, A1Π, B1Σ+, C1Δ, D1Σ-, E1Δ, a3Π, b3Σ+, and c3Δ states of BeS, and even some of the states have no theoretical and experimental reports on the relevant aspects of these transitions. As a consequence, we derived these transition properties in this study. The potential energy curves of X1Σ+, A1Π, B1Σ+, C1Δ, D1Σ-, E1Δ, a3Π, b3Σ+, c3Δ, d3Σ-, and e3Σ- states of the BeS molecule with their Ω states and the transition dipole moments between them were calculated by the complete active space self-consistent field (CASSCF) method, followed by the internally contracted multireference configuration interaction (icMRCI) method. For the accurate computation of the transition properties, scalar relativistic corrections and core-valence correlation were considered. The radiative lifetimes were approximately 10-6 s for the A1Π and b3Σ+ states, 10-7 s for the E1Δ state, 10-7 – 10-8 s for the C1Δ and D1Σ- states, and 10-8 s for the B1Σ+, c3Δ, and e3Σ- states. the transition properties of the seven Ω states generated by the X1Σ+, A1Π, B1Σ+, and a3Π electronic states including a number of electric dipole-forbidden transitions were researched. In particular, B1Σ+0+ – X1Σ+0+, B1Σ+0+ – A1Π1, and A1Π1 – X1Σ+0+ systems have strong transitions. In this paper, the radiative lifetimes of A1Π1, B1Σ+0+, a3Π0-, a3Π0+, and a3Π1 electronic states were also computed. For the A1Π1, B1Σ+0+, and a3Π1 states, the distribution of the radiation lifetime with the rotational angular momentum quantum number J at 0 ≤ υ ≤ 15 and J ≤ 70 was evaluated. It is expected that the outcome of the calculations in this paper can contribute some meaningful guidelines for conducting further theoretical and experimental investigations.
{"title":"Theoretical study of low-lying electronic states spectra and transition properties of BeS molecule","authors":"Shan Sun, Yufeng Gao, Zunlue Zhu","doi":"10.1139/cjp-2023-0343","DOIUrl":"https://doi.org/10.1139/cjp-2023-0343","url":null,"abstract":"There are only limited theoretical results published on the transition properties of the X<sup>1</sup>Σ<sup>+</sup>, A<sup>1</sup>Π, B<sup>1</sup>Σ<sup>+</sup>, C<sup>1</sup>Δ, D<sup>1</sup>Σ<sup>-</sup>, E<sup>1</sup>Δ, a<sup>3</sup>Π, b<sup>3</sup>Σ<sup>+</sup>, and c<sup>3</sup>Δ states of BeS, and even some of the states have no theoretical and experimental reports on the relevant aspects of these transitions. As a consequence, we derived these transition properties in this study. The potential energy curves of X<sup>1</sup>Σ<sup>+</sup>, A<sup>1</sup>Π, B<sup>1</sup>Σ<sup>+</sup>, C<sup>1</sup>Δ, D<sup>1</sup>Σ<sup>-</sup>, E<sup>1</sup>Δ, a<sup>3</sup>Π, b<sup>3</sup>Σ<sup>+</sup>, c<sup>3</sup>Δ, d<sup>3</sup>Σ<sup>-</sup>, and e<sup>3</sup>Σ<sup>-</sup> states of the BeS molecule with their Ω states and the transition dipole moments between them were calculated by the complete active space self-consistent field (CASSCF) method, followed by the internally contracted multireference configuration interaction (icMRCI) method. For the accurate computation of the transition properties, scalar relativistic corrections and core-valence correlation were considered. The radiative lifetimes were approximately 10<sup>-6</sup> s for the A<sup>1</sup>Π and b<sup>3</sup>Σ<sup>+</sup> states, 10<sup>-7</sup> s for the E<sup>1</sup>Δ state, 10<sup>-7</sup> – 10<sup>-8</sup> s for the C<sup>1</sup>Δ and D<sup>1</sup>Σ<sup>-</sup> states, and 10<sup>-8</sup> s for the B<sup>1</sup>Σ<sup>+</sup>, c<sup>3</sup>Δ, and e<sup>3</sup>Σ<sup>-</sup> states. the transition properties of the seven Ω states generated by the X<sup>1</sup>Σ<sup>+</sup>, A<sup>1</sup>Π, B<sup>1</sup>Σ<sup>+</sup>, and a<sup>3</sup>Π electronic states including a number of electric dipole-forbidden transitions were researched. In particular, B<sup>1</sup>Σ<sup>+</sup><sub>0+</sub> – X<sup>1</sup>Σ<sup>+</sup><sub>0+</sub>, B<sup>1</sup>Σ<sup>+</sup><sub>0+</sub> – A<sup>1</sup>Π<sub>1</sub>, and A<sup>1</sup>Π<sub>1</sub> – X<sup>1</sup>Σ<sup>+</sup><sub>0+</sub> systems have strong transitions. In this paper, the radiative lifetimes of A<sup>1</sup>Π<sub>1</sub>, B<sup>1</sup>Σ<sup>+</sup><sub>0+</sub>, a<sup>3</sup>Π<sub>0-</sub>, a<sup>3</sup>Π<sub>0+</sub>, and a<sup>3</sup>Π<sub>1</sub> electronic states were also computed. For the A<sup>1</sup>Π<sub>1</sub>, B<sup>1</sup>Σ<sup>+</sup><sub>0+</sub>, and a<sup>3</sup>Π<sub>1</sub> states, the distribution of the radiation lifetime with the rotational angular momentum quantum number J at 0 ≤ υ ≤ 15 and J ≤ 70 was evaluated. It is expected that the outcome of the calculations in this paper can contribute some meaningful guidelines for conducting further theoretical and experimental investigations.","PeriodicalId":9413,"journal":{"name":"Canadian Journal of Physics","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2024-04-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140688447","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The stable structure of Mo2Ga2C was determined by using a combination of crystal structure searching technique and first-principles calculations. Mo2Ga2C crystallizes a hexagonal layered structure of space group P63/ m m c (No. 194), which is the typical structure of conventional M n+1AX n phases. The dynamical and mechanical stability of the predicted structure is confirmed by the phonon dispersion and elastic constants, respectively. The structural stability of Mo2Ga2C is investigated by analyzing the stability of chemical bonds under tensile and shear deformations. Layered structural stability of Mo2Ga2C is determined by the strength of covalent Mo–Ga bond under tensile and shear strains. The stress–strain relationships of Mo2Ga2C are evaluated and compared with Mo2GaC. Two-dimensional layered Mo2C can be obtained by the selective removal of Ga atoms from Mo2Ga2C. Theoretical prediction of monolayer Mo2C is metallic, and has potential application as anode and thermoelectric material.
利用晶体结构搜索技术和第一原理计算相结合的方法确定了 Mo2Ga2C 的稳定结构。Mo2Ga2C 晶体为六方层状结构，空间群为 P63/ m m c（编号 194），是传统 M n+1AX n 相的典型结构。声子色散和弹性常数分别证实了所预测结构的动力学和力学稳定性。通过分析化学键在拉伸和剪切变形下的稳定性，研究了 Mo2Ga2C 的结构稳定性。Mo2Ga2C 的层状结构稳定性取决于拉伸和剪切应变下共价 Mo-Ga 键的强度。对 Mo2Ga2C 的应力-应变关系进行了评估，并与 Mo2GaC 进行了比较。通过选择性地去除 Mo2Ga2C 中的 Ga 原子，可以得到二维层状 Mo2C。理论预测单层 Mo2C 具有金属特性，有望用作阳极和热电材料。
{"title":"Theoretical prediction of hexagonal ternary phase Mo2Ga2C and its evolution to layered carbide Mo2C","authors":"Shouxin Cui, Biao Ma, W. Feng, Jun Li","doi":"10.1139/cjp-2024-0017","DOIUrl":"https://doi.org/10.1139/cjp-2024-0017","url":null,"abstract":"The stable structure of Mo2Ga2C was determined by using a combination of crystal structure searching technique and first-principles calculations. Mo2Ga2C crystallizes a hexagonal layered structure of space group P63/ m m c (No. 194), which is the typical structure of conventional M n+1AX n phases. The dynamical and mechanical stability of the predicted structure is confirmed by the phonon dispersion and elastic constants, respectively. The structural stability of Mo2Ga2C is investigated by analyzing the stability of chemical bonds under tensile and shear deformations. Layered structural stability of Mo2Ga2C is determined by the strength of covalent Mo–Ga bond under tensile and shear strains. The stress–strain relationships of Mo2Ga2C are evaluated and compared with Mo2GaC. Two-dimensional layered Mo2C can be obtained by the selective removal of Ga atoms from Mo2Ga2C. Theoretical prediction of monolayer Mo2C is metallic, and has potential application as anode and thermoelectric material.","PeriodicalId":9413,"journal":{"name":"Canadian Journal of Physics","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2024-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140697679","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
D. Dongre, A. Deshmukh, N. Garad, A. G. Gubre, S. Saknure, A. Kumbharkhane
Using time-domain reflectometry (TDR), the complex permittivity of binary mixture of butyronitrile (BTN) and 1,4-dioxane (1,4-DX) at various temperatures and solvent proportions was determined over the frequency range of 10 MHz to 30 GHz. The complex permittivity spectra (CPS) have been fitted to the Havrilik–Negami equation. The relaxation time (τ) and static dielectric constant (ε0) have been calculated for each concentration using the least squares fit method. The nonlinear behavior of dielectric parameters suggests a change in the molecular size and intermolecular bonding of BTN–1,4-DX mixtures. Theoretical static dielectric constants (ε0) have been determined using hydrogen bonded model suggested by Luzar for all solvent proportions and compared with experimental values obtained from TDR.
{"title":"Dielectric and hydrogen bonding studies of butyronitrile with 1,4-dioxane using a time-domain reflectometry","authors":"D. Dongre, A. Deshmukh, N. Garad, A. G. Gubre, S. Saknure, A. Kumbharkhane","doi":"10.1139/cjp-2023-0301","DOIUrl":"https://doi.org/10.1139/cjp-2023-0301","url":null,"abstract":"Using time-domain reflectometry (TDR), the complex permittivity of binary mixture of butyronitrile (BTN) and 1,4-dioxane (1,4-DX) at various temperatures and solvent proportions was determined over the frequency range of 10 MHz to 30 GHz. The complex permittivity spectra (CPS) have been fitted to the Havrilik–Negami equation. The relaxation time (τ) and static dielectric constant (ε0) have been calculated for each concentration using the least squares fit method. The nonlinear behavior of dielectric parameters suggests a change in the molecular size and intermolecular bonding of BTN–1,4-DX mixtures. Theoretical static dielectric constants (ε0) have been determined using hydrogen bonded model suggested by Luzar for all solvent proportions and compared with experimental values obtained from TDR.","PeriodicalId":9413,"journal":{"name":"Canadian Journal of Physics","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2024-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140695378","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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