Pub Date : 2016-11-01DOI: 10.4208/JAMS.060916.083116A
Hongzheng Zhao, Y. Zheng
Wigner function is a fundamental method to study the connection between quantum and classical system. Since negative value can be accepted by Wigner function even from a positive initial condition, they are various issues existing in corresponding interpretation as well as the development of numerical methods. We present the entangled trajectories based on the Wigner distributions with negative values. PACS: 03.65.Sq, 03.67.Mn, 34.10.+x
维格纳函数是研究量子系统与经典系统联系的基本方法。由于Wigner函数即使在正初始条件下也可以接受负值，因此它们是在相应的解释和数值方法的发展中存在的各种问题。我们提出了基于负维格纳分布的纠缠轨迹。pac: 03.65。平方,03.67。锰、34.10 + x
{"title":"Entangled trajectories based on Wigner function with negative values","authors":"Hongzheng Zhao, Y. Zheng","doi":"10.4208/JAMS.060916.083116A","DOIUrl":"https://doi.org/10.4208/JAMS.060916.083116A","url":null,"abstract":"Wigner function is a fundamental method to study the connection between quantum and classical system. Since negative value can be accepted by Wigner function even from a positive initial condition, they are various issues existing in corresponding interpretation as well as the development of numerical methods. We present the entangled trajectories based on the Wigner distributions with negative values. PACS: 03.65.Sq, 03.67.Mn, 34.10.+x","PeriodicalId":15131,"journal":{"name":"Journal of Atomic and Molecular Sciences","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2016-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91065923","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2016-11-01DOI: 10.4208/JAMS.052516.081516A
Baiping Han
In this paper, we summarize the photon emission statistical properties of single molecule system, using the recently developed generating function method. Through the introduce of one or double “auxiliary” variables, we can investigate the first moment and second moment of photon emission statistics driven by different external fields, such as the line shapes and Mandel’s Q parameters, the photon emission probabilities, the probability distribution of time between successive emission, the waiting time and the waiting time distribution, the cross correlation, the joint probabilities, etc. Among,the first moment of photon statistics and the experimental results of optical amplification are in good agreement. PACS: 33.50.Dq, 42.50.Ar
{"title":"Photon statistical properties emitted from single molecule derived from generating function method","authors":"Baiping Han","doi":"10.4208/JAMS.052516.081516A","DOIUrl":"https://doi.org/10.4208/JAMS.052516.081516A","url":null,"abstract":"In this paper, we summarize the photon emission statistical properties of single molecule system, using the recently developed generating function method. Through the introduce of one or double “auxiliary” variables, we can investigate the first moment and second moment of photon emission statistics driven by different external fields, such as the line shapes and Mandel’s Q parameters, the photon emission probabilities, the probability distribution of time between successive emission, the waiting time and the waiting time distribution, the cross correlation, the joint probabilities, etc. Among,the first moment of photon statistics and the experimental results of optical amplification are in good agreement. PACS: 33.50.Dq, 42.50.Ar","PeriodicalId":15131,"journal":{"name":"Journal of Atomic and Molecular Sciences","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2016-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87675391","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2016-11-01DOI: 10.4208/JAMS.053016.072116A
Lifei Wang, Yan Wang, Qin Zhang, Haibo Sun, Juan Zhao
Abstract. The dissipative quantum systems are treated using Klein-Kramers equation, combined with the Gaussian kernel trajectory ensemble, for time evolution of Wigner function ρw(q,p,t) in phase space. The entangled trajectory molecular dynamics approach is used to obtain trajectory solutions for the Klein-Kramers equation with three models: free particle, damped harmonic oscillator andmetastable potential. It is found that the performance of semiclassical Wigner propagation is effectively for the relaxation of damped harmonic oscillator and dissipative decay of a metastable state. In addition, the energy of trajectory ensemble decays faster with smaller friction value and changes slightly with variable temperature parameters.
{"title":"Time evolution of Wigner function in dissipative quantum systems using entangled trajectory molecular dynamics","authors":"Lifei Wang, Yan Wang, Qin Zhang, Haibo Sun, Juan Zhao","doi":"10.4208/JAMS.053016.072116A","DOIUrl":"https://doi.org/10.4208/JAMS.053016.072116A","url":null,"abstract":"Abstract. The dissipative quantum systems are treated using Klein-Kramers equation, combined with the Gaussian kernel trajectory ensemble, for time evolution of Wigner function ρw(q,p,t) in phase space. The entangled trajectory molecular dynamics approach is used to obtain trajectory solutions for the Klein-Kramers equation with three models: free particle, damped harmonic oscillator andmetastable potential. It is found that the performance of semiclassical Wigner propagation is effectively for the relaxation of damped harmonic oscillator and dissipative decay of a metastable state. In addition, the energy of trajectory ensemble decays faster with smaller friction value and changes slightly with variable temperature parameters.","PeriodicalId":15131,"journal":{"name":"Journal of Atomic and Molecular Sciences","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2016-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90332724","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2016-11-01DOI: 10.4208/JAMS.050916.080216A
Feng Xu, Lei Zhang, Yujun Zheng
We investigate quantum dynamics in a double-well system subject to time- dependent perturbation with some incommensurate frequencies using entangled tra- jectory molecular dynamics method. We first compare time evolution of energy of the driven system with two mode perturbation under classical dynamics with one under quantum dynamics, it is found that quantum dynamics obeys Ehrenfest's theorem and it shows our results obtain from entangled trajectory molecular dynamics method are correct and accurate. Quantum coherence suppresses trajectory which initial energy is higher than barrier to get over it, this process is named coherent destruction of tun- neling (CDT). We show this interesting phenomenon through showing entangled tra- jectory and corresponding classical trajectory in phase space and discuss their energy fluctuation with time. Furthermore, we discuss quantum dynamics with different fre- quency mode perturbation from the perspective of autocorrelation evolution, classical chaos brings remarkable influence on quantum-mechanical phenomena.
{"title":"Quantum dynamics in double-well system with polychromatic perturbation using entangled trajectory molecular dynamics method","authors":"Feng Xu, Lei Zhang, Yujun Zheng","doi":"10.4208/JAMS.050916.080216A","DOIUrl":"https://doi.org/10.4208/JAMS.050916.080216A","url":null,"abstract":"We investigate quantum dynamics in a double-well system subject to time- dependent perturbation with some incommensurate frequencies using entangled tra- jectory molecular dynamics method. We first compare time evolution of energy of the driven system with two mode perturbation under classical dynamics with one under quantum dynamics, it is found that quantum dynamics obeys Ehrenfest's theorem and it shows our results obtain from entangled trajectory molecular dynamics method are correct and accurate. Quantum coherence suppresses trajectory which initial energy is higher than barrier to get over it, this process is named coherent destruction of tun- neling (CDT). We show this interesting phenomenon through showing entangled tra- jectory and corresponding classical trajectory in phase space and discuss their energy fluctuation with time. Furthermore, we discuss quantum dynamics with different fre- quency mode perturbation from the perspective of autocorrelation evolution, classical chaos brings remarkable influence on quantum-mechanical phenomena.","PeriodicalId":15131,"journal":{"name":"Journal of Atomic and Molecular Sciences","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2016-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72563890","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2016-11-01DOI: 10.4208/JAMS.061616.081016A
Y. Cheng, L. Zhai
In present study, the dynamics of stretching-stretching and stretching-bending entanglement in H2O are studied with considering the inherent decoherence process. It is shown that the excitation in the bending vibration can lead to the decrease of the generation rate of stretching-stretching entanglement for the non-superposed state and the degeneration of entanglement for the initial entangled states. For specific initial entangled states, the stretching-stretching entanglement can live for a long time, and the correspondence between energy transfer and entanglement is still maintained for the initial local mode states. For the stretching-bending vibrations, the stretchingbending entanglement is much lower than the stretching-stretching vibration, and the degeneration rate of stretching-bending entanglement is higher than that of the stretching-stretching entanglement. The excitation in the remaining stretching vibration can induce a higher degree of stretching-bending entanglement. PACS: 05.45.Ac, 03.65.Ud, 33.20.Tp
{"title":"Dynamics of bipartite vibrational entanglement under the inherent decoherence process in H_2O","authors":"Y. Cheng, L. Zhai","doi":"10.4208/JAMS.061616.081016A","DOIUrl":"https://doi.org/10.4208/JAMS.061616.081016A","url":null,"abstract":"In present study, the dynamics of stretching-stretching and stretching-bending entanglement in H2O are studied with considering the inherent decoherence process. It is shown that the excitation in the bending vibration can lead to the decrease of the generation rate of stretching-stretching entanglement for the non-superposed state and the degeneration of entanglement for the initial entangled states. For specific initial entangled states, the stretching-stretching entanglement can live for a long time, and the correspondence between energy transfer and entanglement is still maintained for the initial local mode states. For the stretching-bending vibrations, the stretchingbending entanglement is much lower than the stretching-stretching vibration, and the degeneration rate of stretching-bending entanglement is higher than that of the stretching-stretching entanglement. The excitation in the remaining stretching vibration can induce a higher degree of stretching-bending entanglement. PACS: 05.45.Ac, 03.65.Ud, 33.20.Tp","PeriodicalId":15131,"journal":{"name":"Journal of Atomic and Molecular Sciences","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2016-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82211294","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2016-08-01DOI: 10.4208/JAMS.022016.041316A
Hong-Dan Zhang, Jing Guo, Hui-Ying Zhong, Xiangpeng Luo, Hui-Ni Du, Yan Shi, Xuri Huang, Xue-Shen Liu
By solving the time-dependent Schrodinger equation (TDSE) accuratelywith time-dependent generalized pseudospectral (TDGPS) method, we theoretically investigated the high-order-harmonic generation (HHG) from three dimensional (3D) Hydrogen atom in ultraviolet (UV)-assisted chirped fields. When a 128 nm UV pulse is added on a chirped fundamental field, the HHG spectra is greatly broadened and enhanced, which is quite similar as the HHG from H atom initially prepared in the first excited state in the chirped field only. Besides, the HHG of H atom in the combination of a chirped fundamental field and a 256 nm UV pulse case is also investigated. The HHG process is illustrated by the semi-classical three-step model and the timefrequency analysis. The ionization probability and electron wavepacket as functions of time are also calculated to further illustrate this phenomenon. Furthermore, we also discuss the influence of time delay between the chirped fundamental field and the 128 nm UV pulse on HHG process. Finally, by superposing the harmonics in the range of 200th-260th order, an isolated attosecond pulse with a duration of about 64 as can be generated. PACS: 32.80.Rm, 42.65.Re, 42.65.Ky
{"title":"High-order harmonics and isolated-attosecond pulse generation of Three-Dimensional Hatom by UV-assisted chirped fields","authors":"Hong-Dan Zhang, Jing Guo, Hui-Ying Zhong, Xiangpeng Luo, Hui-Ni Du, Yan Shi, Xuri Huang, Xue-Shen Liu","doi":"10.4208/JAMS.022016.041316A","DOIUrl":"https://doi.org/10.4208/JAMS.022016.041316A","url":null,"abstract":"By solving the time-dependent Schrodinger equation (TDSE) accuratelywith time-dependent generalized pseudospectral (TDGPS) method, we theoretically investigated the high-order-harmonic generation (HHG) from three dimensional (3D) Hydrogen atom in ultraviolet (UV)-assisted chirped fields. When a 128 nm UV pulse is added on a chirped fundamental field, the HHG spectra is greatly broadened and enhanced, which is quite similar as the HHG from H atom initially prepared in the first excited state in the chirped field only. Besides, the HHG of H atom in the combination of a chirped fundamental field and a 256 nm UV pulse case is also investigated. The HHG process is illustrated by the semi-classical three-step model and the timefrequency analysis. The ionization probability and electron wavepacket as functions of time are also calculated to further illustrate this phenomenon. Furthermore, we also discuss the influence of time delay between the chirped fundamental field and the 128 nm UV pulse on HHG process. Finally, by superposing the harmonics in the range of 200th-260th order, an isolated attosecond pulse with a duration of about 64 as can be generated. PACS: 32.80.Rm, 42.65.Re, 42.65.Ky","PeriodicalId":15131,"journal":{"name":"Journal of Atomic and Molecular Sciences","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2016-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73294897","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2016-08-01DOI: 10.4208/JAMS.022516.041916A
Hui-Ni Du, Xin-Lei Ge, Yun-Tao Lin, Hui-Ying Zhong, Jing Guo, Xue-Shen Liu
. We theoretically study the high-order harmonic and the isolated attosecond pulse generation in the near-infrared (IR) (3-fs, 800 nm) laser pulse by adding a terahertz (THz) controlling field with proper phases. It is found that the high-order harmonic spectrum in the IR pulse by adding a terahertz field is broader and smoother than that in the single IR pulse. The underlying physical mechanism is illustrated by means of the time-frequency analysis and the three-step model. We calculate the ionization rate by ADK model to further demonstrate the process of high-order harmonic generation. By superposing a proper range of harmonic spectrum, an isolated attosecond pulse with the duration of 71 as is obtained.
{"title":"Isolated attosecond pulse generation in a 800 nmlaser field by adding a terahertz (THz) pulse","authors":"Hui-Ni Du, Xin-Lei Ge, Yun-Tao Lin, Hui-Ying Zhong, Jing Guo, Xue-Shen Liu","doi":"10.4208/JAMS.022516.041916A","DOIUrl":"https://doi.org/10.4208/JAMS.022516.041916A","url":null,"abstract":". We theoretically study the high-order harmonic and the isolated attosecond pulse generation in the near-infrared (IR) (3-fs, 800 nm) laser pulse by adding a terahertz (THz) controlling field with proper phases. It is found that the high-order harmonic spectrum in the IR pulse by adding a terahertz field is broader and smoother than that in the single IR pulse. The underlying physical mechanism is illustrated by means of the time-frequency analysis and the three-step model. We calculate the ionization rate by ADK model to further demonstrate the process of high-order harmonic generation. By superposing a proper range of harmonic spectrum, an isolated attosecond pulse with the duration of 71 as is obtained.","PeriodicalId":15131,"journal":{"name":"Journal of Atomic and Molecular Sciences","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2016-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86411934","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2016-08-01DOI: 10.4208/JAMS.022116.041216A
Xiaoting Liu, G. Liang, Xiaomei Zhang, B. Yan
High-level ab initiocalculations utilizing explicitly correlatedmulti-reference configuration interaction method (MRCI-F12), considering Davidson modification(Q), core-valence correlation correction(CV) and scalar relativistic correction(SR), were per- formed to compute the Born-Oppenheimer potential energy curve (PEC) of the ground state X 1 S + of NaH. On the base of the PEC, we obtained vibrational and rotational energy levels information of the ground state X 1 S + . The vibrational and rotational spectroscopic constants of X 1 S + were compared with the available experimental val- ues. We also report rotation-vibration spectra of the ground state for the isotopes of NaH, NaD and NaT molecules. The equilibrium internuclear distances Re and dissoci- ation energies De were calculated to be 1.8865u Aand 15823.29cm 1 for the ground state X 1 S + of NaH, which are in good agreement with the experimental results of 1.8859u A and 15815±5cm 1 .
{"title":"Rotation-vibration spectra for ground state of NaH and its isotopes with explicitly multireference configuration interaction method","authors":"Xiaoting Liu, G. Liang, Xiaomei Zhang, B. Yan","doi":"10.4208/JAMS.022116.041216A","DOIUrl":"https://doi.org/10.4208/JAMS.022116.041216A","url":null,"abstract":"High-level ab initiocalculations utilizing explicitly correlatedmulti-reference configuration interaction method (MRCI-F12), considering Davidson modification(Q), core-valence correlation correction(CV) and scalar relativistic correction(SR), were per- formed to compute the Born-Oppenheimer potential energy curve (PEC) of the ground state X 1 S + of NaH. On the base of the PEC, we obtained vibrational and rotational energy levels information of the ground state X 1 S + . The vibrational and rotational spectroscopic constants of X 1 S + were compared with the available experimental val- ues. We also report rotation-vibration spectra of the ground state for the isotopes of NaH, NaD and NaT molecules. The equilibrium internuclear distances Re and dissoci- ation energies De were calculated to be 1.8865u Aand 15823.29cm 1 for the ground state X 1 S + of NaH, which are in good agreement with the experimental results of 1.8859u A and 15815±5cm 1 .","PeriodicalId":15131,"journal":{"name":"Journal of Atomic and Molecular Sciences","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2016-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85155028","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2016-08-01DOI: 10.4208/JAMS.022016.041016A
Hui Li, H. Yin, Xiaochun Liu, Ying Shi
. Time dependent density functional theory method at the def-TZVP/B3LYP level was employed to investigate excited state intramolecular proton transfer (ESIPT) properties of 2-hydroxypyrene-1-carbaldehyde (HC). Our calculated results of the primary bond lengths and infrared vibrational spectroscopic information show that, upon photoexcitation, the intramolecular hydrogen bond is significantly strengthened in S 1 state, which facilitates the proton transfer process effectively. Furthermore, the electron density distributions of frontier molecular orbitals were demonstrated to be a positive factor for the ESIPT. By the monitor of the characteristic peaks stretching vibration of O-H group in the IR spectra, we have further confirmed the occurrence of ESIPT. The constructed potential energy surface of the S 1 state has also been used to explain the proton transfer process and evaluate the radiationless pathway, indicating that the ESIPT process occurs most easily in HC molecule. at a series of values. The results correlate well with the
{"title":"TDDFT assessment of excited state intramolecular proton transfer in a panel of chromophore 2-hydroxypyrene-1-carbaldehyde","authors":"Hui Li, H. Yin, Xiaochun Liu, Ying Shi","doi":"10.4208/JAMS.022016.041016A","DOIUrl":"https://doi.org/10.4208/JAMS.022016.041016A","url":null,"abstract":". Time dependent density functional theory method at the def-TZVP/B3LYP level was employed to investigate excited state intramolecular proton transfer (ESIPT) properties of 2-hydroxypyrene-1-carbaldehyde (HC). Our calculated results of the primary bond lengths and infrared vibrational spectroscopic information show that, upon photoexcitation, the intramolecular hydrogen bond is significantly strengthened in S 1 state, which facilitates the proton transfer process effectively. Furthermore, the electron density distributions of frontier molecular orbitals were demonstrated to be a positive factor for the ESIPT. By the monitor of the characteristic peaks stretching vibration of O-H group in the IR spectra, we have further confirmed the occurrence of ESIPT. The constructed potential energy surface of the S 1 state has also been used to explain the proton transfer process and evaluate the radiationless pathway, indicating that the ESIPT process occurs most easily in HC molecule. at a series of values. The results correlate well with the","PeriodicalId":15131,"journal":{"name":"Journal of Atomic and Molecular Sciences","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2016-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75479999","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2016-05-01DOI: 10.4208/JAMS.021416.042116A
X. Yue, M. Jiao
A state-to-state dynamics analysis of the title reaction has been investigated via the quasiclassical trajecory method. Results of the product state resolved differen- tial cross sections, polarization parameters, as well as rovibrational state distributions were revealed and discussed, most of which agree well with the recent quantum me- chanics study by Roncero and co-workers. It was found that more than 82.28% of reactive trajectories undergo the direct reaction mechanism. The title reaction occurs predominantly in the head-end collision.
{"title":"Product angular and rovibrational state distributions of the Li + HF(v=0, j=0) → LiF(v', j') + H reaction","authors":"X. Yue, M. Jiao","doi":"10.4208/JAMS.021416.042116A","DOIUrl":"https://doi.org/10.4208/JAMS.021416.042116A","url":null,"abstract":"A state-to-state dynamics analysis of the title reaction has been investigated via the quasiclassical trajecory method. Results of the product state resolved differen- tial cross sections, polarization parameters, as well as rovibrational state distributions were revealed and discussed, most of which agree well with the recent quantum me- chanics study by Roncero and co-workers. It was found that more than 82.28% of reactive trajectories undergo the direct reaction mechanism. The title reaction occurs predominantly in the head-end collision.","PeriodicalId":15131,"journal":{"name":"Journal of Atomic and Molecular Sciences","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2016-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81384629","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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