The ground state energy of hydrogen molecular ion H2+ confined by a hard prolate spheroidal cavity is calculated. The case in which the nuclear positions are clamped at the foci is considered. Our calculations are based on using the variational Monte Carlo method with an accurate trial wave function depending on many variational parameters. The calculations were extended also to include the HeH++ molecular ion. The obtained results are in good agreement with the recent results.
{"title":"Ground State Calculations of the Confined Molecular Ions H2+ and HeH++ Using Variational Monte Carlo Method","authors":"S. Doma, F. El‐Gammal, A. A. Amer","doi":"10.1139/cjp-2015-0182","DOIUrl":"https://doi.org/10.1139/cjp-2015-0182","url":null,"abstract":"The ground state energy of hydrogen molecular ion H2+ confined by a hard prolate spheroidal cavity is calculated. The case in which the nuclear positions are clamped at the foci is considered. Our calculations are based on using the variational Monte Carlo method with an accurate trial wave function depending on many variational parameters. The calculations were extended also to include the HeH++ molecular ion. The obtained results are in good agreement with the recent results.","PeriodicalId":296915,"journal":{"name":"arXiv: Atomic and Molecular Clusters","volume":"12 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2015-09-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"126713641","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 : 2014-08-22DOI: 10.1051/0004-6361/201424320
J. Bossa, M. H. Ordu, H. Muller, F. Lewen, S. Schlemmer
Ethanediol is one of the largest complex organic molecules detected in space thus far. It has been found in different types of molecular clouds. The two propanediol isomers are the next larger diols. Hence, they are viable candidates to be searched for in space. We wish to provide sufficiently large and accurate sets of spectroscopic parameters of 1,2-propanediol to facilitate searches for this molecule at millimeter and longer submillimeter wavelengths. We recorded rotational spectra of 1,2-propanediol in three wide frequency windows between 38 and 400~GHz. We made extensive assignments for the three lowest energy conformers to yield spectroscopic parameters up to eighth order of angular momentum. Our present data will be helpful for identifying 1,2-propanediol at moderate submillimeter or longer wavelengths with radio telescope arrays such as ALMA, NOEMA, or EVLA. In particular, its detection with ALMA in sources, in which ethanediol was detected, appears to be promising.
{"title":"Laboratory spectroscopy of 1,2-propanediol at millimeter and submillimeter wavelengths","authors":"J. Bossa, M. H. Ordu, H. Muller, F. Lewen, S. Schlemmer","doi":"10.1051/0004-6361/201424320","DOIUrl":"https://doi.org/10.1051/0004-6361/201424320","url":null,"abstract":"Ethanediol is one of the largest complex organic molecules detected in space thus far. It has been found in different types of molecular clouds. The two propanediol isomers are the next larger diols. Hence, they are viable candidates to be searched for in space. We wish to provide sufficiently large and accurate sets of spectroscopic parameters of 1,2-propanediol to facilitate searches for this molecule at millimeter and longer submillimeter wavelengths. We recorded rotational spectra of 1,2-propanediol in three wide frequency windows between 38 and 400~GHz. We made extensive assignments for the three lowest energy conformers to yield spectroscopic parameters up to eighth order of angular momentum. Our present data will be helpful for identifying 1,2-propanediol at moderate submillimeter or longer wavelengths with radio telescope arrays such as ALMA, NOEMA, or EVLA. In particular, its detection with ALMA in sources, in which ethanediol was detected, appears to be promising.","PeriodicalId":296915,"journal":{"name":"arXiv: Atomic and Molecular Clusters","volume":"18 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2014-08-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"123615225","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}
We examine the motions of particles in quadrupole ion traps as a function of damping and trapping forces, including cases where nonlinear damping or nonlinearities in the electric field geometry play significant roles. In the absence of nonlinearities, particles are either damped to the trap center or ejected, while their addition brings about a rich spectrum of stable closed particle trajectories. In three-dimensional (3D) quadrupole traps, the extended orbits are typically confined to the trap axis, and for this case we present a 1D analysis of the relevant equation of motion. We follow this with an analysis of 2D quadrupole traps that frequently show diamond-shaped closed orbits. For both the 1D and 2D cases we present experimental observations of the calculated trajectories in microparticle ion traps. We also report the discovery of a new collective behavior in damped 2D microparticle ion traps, where particles spontaneously assemble into a remarkable knot of overlapping, corotating diamond orbits, self-stabilized by air currents arising from the particle motion.
{"title":"Particle Dynamics in Damped Nonlinear Quadrupole Ion Traps","authors":"Eugene Vinitsky, E. Black, K. Libbrecht","doi":"10.1119/1.4902185","DOIUrl":"https://doi.org/10.1119/1.4902185","url":null,"abstract":"We examine the motions of particles in quadrupole ion traps as a function of damping and trapping forces, including cases where nonlinear damping or nonlinearities in the electric field geometry play significant roles. In the absence of nonlinearities, particles are either damped to the trap center or ejected, while their addition brings about a rich spectrum of stable closed particle trajectories. In three-dimensional (3D) quadrupole traps, the extended orbits are typically confined to the trap axis, and for this case we present a 1D analysis of the relevant equation of motion. We follow this with an analysis of 2D quadrupole traps that frequently show diamond-shaped closed orbits. For both the 1D and 2D cases we present experimental observations of the calculated trajectories in microparticle ion traps. We also report the discovery of a new collective behavior in damped 2D microparticle ion traps, where particles spontaneously assemble into a remarkable knot of overlapping, corotating diamond orbits, self-stabilized by air currents arising from the particle motion.","PeriodicalId":296915,"journal":{"name":"arXiv: Atomic and Molecular Clusters","volume":"14 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2014-08-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"129982168","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 : 2014-04-08DOI: 10.13140/RG.2.1.1905.2000
P. D. Cintio
We study the dynamics of atomic and molecular nano-clusters exposed to short and intense X-fel pulses
我们研究了原子和分子纳米团簇暴露在短而强的x脉冲下的动力学
{"title":"Dynamics of heterogeneous clusters under intense laser fields","authors":"P. D. Cintio","doi":"10.13140/RG.2.1.1905.2000","DOIUrl":"https://doi.org/10.13140/RG.2.1.1905.2000","url":null,"abstract":"We study the dynamics of atomic and molecular nano-clusters exposed to short and intense X-fel pulses","PeriodicalId":296915,"journal":{"name":"arXiv: Atomic and Molecular Clusters","volume":"13 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2014-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"133326406","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}
M. Weiler, M. Miyazaki, G. F'eraud, S. Ishiuchi, C. Dedonder, C. Jouvet, M. Fujii
We are presenting vibrationally selective pump-probe measurements of the first electronic excited-state (pp*) lifetime of jet-cooled neutral catechol (1,2-dihydroxybenzene). The lifetime of the 0-0 transition is very short (7 ps) as rationalized by the small pp*/psigma* gap calculated. However the lifetimes implying higher out-of-plane vibrational levels are longer (~11 ps). This emphasizes the role of the out-of-plane vibration in the pp*/psigma* coupling not only in its nature but also in the number of quanta
{"title":"Unusual behavior in the first excited state lifetime of catechol","authors":"M. Weiler, M. Miyazaki, G. F'eraud, S. Ishiuchi, C. Dedonder, C. Jouvet, M. Fujii","doi":"10.1021/jz402089m","DOIUrl":"https://doi.org/10.1021/jz402089m","url":null,"abstract":"We are presenting vibrationally selective pump-probe measurements of the first electronic excited-state (pp*) lifetime of jet-cooled neutral catechol (1,2-dihydroxybenzene). The lifetime of the 0-0 transition is very short (7 ps) as rationalized by the small pp*/psigma* gap calculated. However the lifetimes implying higher out-of-plane vibrational levels are longer (~11 ps). This emphasizes the role of the out-of-plane vibration in the pp*/psigma* coupling not only in its nature but also in the number of quanta","PeriodicalId":296915,"journal":{"name":"arXiv: Atomic and Molecular Clusters","volume":"34 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2014-02-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"116518197","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 : 2013-12-19DOI: 10.4172/2155-9872.S12-005
J. Grilj, E. Sistrunk, M. Koch, M. Guhr
High harmonic generation is a convenient way to obtain extreme ultraviolet light from table-top laser systems and the experimental tools to exploit this simple and powerful light source for time-resolved spectroscopy are being developed by several groups. For these applications, brightness and stability of the high harmonic generation is a key feature. This article focuses on practical aspects in the generation of extreme ultraviolet pulses with ultrafast commercial lasers, namely generation parameters and online monitoring as well as analysis of generation yield and stability.
{"title":"A beamline for time-resolved extreme ultraviolet and soft x-ray spectroscopy","authors":"J. Grilj, E. Sistrunk, M. Koch, M. Guhr","doi":"10.4172/2155-9872.S12-005","DOIUrl":"https://doi.org/10.4172/2155-9872.S12-005","url":null,"abstract":"High harmonic generation is a convenient way to obtain extreme ultraviolet light from table-top laser systems and the experimental tools to exploit this simple and powerful light source for time-resolved spectroscopy are being developed by several groups. For these applications, brightness and stability of the high harmonic generation is a key feature. This article focuses on practical aspects in the generation of extreme ultraviolet pulses with ultrafast commercial lasers, namely generation parameters and online monitoring as well as analysis of generation yield and stability.","PeriodicalId":296915,"journal":{"name":"arXiv: Atomic and Molecular Clusters","volume":"275 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2013-12-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"122814596","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}
Water clusters embedding a nitric acid molecule HNO3(H2O)_{n=1-10} are investigated via electrostatic deflection of a molecular beam. We observe large paraelectric susceptibilities that greatly exceed the electronic polarizability, revealing the contribution of permanent dipole moments. The moments derived from the data are also significantly higher than those of pure water clusters. An enhancement in the susceptibility for n=5,6 and a rise in cluster abundances setting in at n=6 suggest that dissociation of the solvated acid molecule into ions takes place in this size range.
{"title":"Electric dipole moments of nitric acid-water complexes measured by cluster beam deflection","authors":"R. Moro, J. Heinrich, V. Kresin","doi":"10.1063/1.3275689","DOIUrl":"https://doi.org/10.1063/1.3275689","url":null,"abstract":"Water clusters embedding a nitric acid molecule HNO3(H2O)_{n=1-10} are investigated via electrostatic deflection of a molecular beam. We observe large paraelectric susceptibilities that greatly exceed the electronic polarizability, revealing the contribution of permanent dipole moments. The moments derived from the data are also significantly higher than those of pure water clusters. An enhancement in the susceptibility for n=5,6 and a rise in cluster abundances setting in at n=6 suggest that dissociation of the solvated acid molecule into ions takes place in this size range.","PeriodicalId":296915,"journal":{"name":"arXiv: Atomic and Molecular Clusters","volume":"47 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2009-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"124304489","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 : 2009-01-30DOI: 10.1201/9781420075557-12
W. Heer, V. Kresin
The article provides an overview of the behavior and detection of electric and magnetic dipole moments in free atomic and molecular nanoclusters.
本文概述了自由原子和分子纳米团簇中电偶极矩和磁偶极矩的行为和检测。
{"title":"Electric and Magnetic Dipole Moments of Free Nanoclusters","authors":"W. Heer, V. Kresin","doi":"10.1201/9781420075557-12","DOIUrl":"https://doi.org/10.1201/9781420075557-12","url":null,"abstract":"The article provides an overview of the behavior and detection of electric and magnetic dipole moments in free atomic and molecular nanoclusters.","PeriodicalId":296915,"journal":{"name":"arXiv: Atomic and Molecular Clusters","volume":"148 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2009-01-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"133400470","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 : 2008-05-05DOI: 10.1149/ma2008-01/30/1027
A. Proykova, H. Iliev, Feng Li
The electronic and structural properties of zigzag and armchair single-wall carbon nanotubes (SWCNT) with a single vacancy or two vacancies located at various distances have been obtained within the frame of the Density Function Theory (DFT) and a Molecular Dynamics method. It is found that the vacancy defects interact at long ranges in armchair SWCNTs unlike the short-range interaction in zigzag SWCNTs. The density of states for different vacancy densities shows that the local energy gap shrinks with the vacancy density increase. This and other results of the investigation provide insight into understanding the relation between the local deformation of a defective nanotube and its measurable electronic properties.
{"title":"Useful vacancies in Single Wall Carbon Nanotubes","authors":"A. Proykova, H. Iliev, Feng Li","doi":"10.1149/ma2008-01/30/1027","DOIUrl":"https://doi.org/10.1149/ma2008-01/30/1027","url":null,"abstract":"The electronic and structural properties of zigzag and armchair single-wall carbon nanotubes (SWCNT) with a single vacancy or two vacancies located at various distances have been obtained within the frame of the Density Function Theory (DFT) and a Molecular Dynamics method. It is found that the vacancy defects interact at long ranges in armchair SWCNTs unlike the short-range interaction in zigzag SWCNTs. The density of states for different vacancy densities shows that the local energy gap shrinks with the vacancy density increase. This and other results of the investigation provide insight into understanding the relation between the local deformation of a defective nanotube and its measurable electronic properties.","PeriodicalId":296915,"journal":{"name":"arXiv: Atomic and Molecular Clusters","volume":"118 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2008-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"134173841","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}
B. Gonz'alez, J. Hern'andez-Rojas, J. Bret'on, J. Llorente
The water-graphite interaction potential proposed recently (Gonz'alez et al.emph{J. Phys. Chem. C} textbf{2007}, emph{111}, 14862), the three TIP$N$P ($N=3,:4,:5$) water-water interaction models, and basin-hopping global optimization are used to find the likely candidates for the global potential energy minima of (H$_{2}$O)$_{n}$ clusters with $nleq21$ on the (0001)-surface of graphite and to perform a comparative study of these minima. We show that, except for the smaller clusters ($n 6$. These $n$ values determine the threshold of dominance of the hydrophobic nature of the water-graphite interaction at the nanoscopic scale for these potential models.
最近提出的水-石墨相互作用势(Gonzálezemph{等。物理。化学。C}textbf{2007}, emph{111}, 14862)，三个TIP $N$ P ($N=3,:4,:5$)水-水相互作用模型和盆地跳跃全局优化被用来寻找(H $_{2}$ O) $_{n}$团簇在石墨(0001)表面上具有$nleq21$的全局势能最小值的可能候选点，并对这些最小值进行比较研究。我们表明，除了较小的集群($n 6$。这些$n$值决定了这些潜在模型在纳米尺度上水-石墨相互作用疏水性的优势阈值。
{"title":"Global Potential Energy Minima of $(H_2O)_n$ Clusters on Graphite: A Comparative Study of the TIP$N$P ($N=3,4,5$) Family","authors":"B. Gonz'alez, J. Hern'andez-Rojas, J. Bret'on, J. Llorente","doi":"10.1021/JP803107Q","DOIUrl":"https://doi.org/10.1021/JP803107Q","url":null,"abstract":"The water-graphite interaction potential proposed recently (Gonz'alez et al.emph{J. Phys. Chem. C} textbf{2007}, emph{111}, 14862), the three TIP$N$P ($N=3,:4,:5$) water-water interaction models, and basin-hopping global optimization are used to find the likely candidates for the global potential energy minima of (H$_{2}$O)$_{n}$ clusters with $nleq21$ on the (0001)-surface of graphite and to perform a comparative study of these minima. We show that, except for the smaller clusters ($n 6$. These $n$ values determine the threshold of dominance of the hydrophobic nature of the water-graphite interaction at the nanoscopic scale for these potential models.","PeriodicalId":296915,"journal":{"name":"arXiv: Atomic and Molecular Clusters","volume":"44 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2008-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"126636227","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}
京公网安备 11010802042870号
京ICP备2023020795号-1
扫码关注我们
求助内容：
应助结果提醒方式：