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Theoretical study on stereodynamics of H + NeH^+ (v=0, j=0) → NeH^+ +H reaction H + NeH^+ (v=0, j=0)→NeH^+ +H反应立体动力学的理论研究
Journal of Atomic and Molecular Sciences Pub Date : 2016-05-01 DOI: 10.4208/JAMS.030315.041116A
Zhenhua Gao, Meishan Wang, Zhen Wang
{"title":"Theoretical study on stereodynamics of H + NeH^+ (v=0, j=0) → NeH^+ +H reaction","authors":"Zhenhua Gao, Meishan Wang, Zhen Wang","doi":"10.4208/JAMS.030315.041116A","DOIUrl":"https://doi.org/10.4208/JAMS.030315.041116A","url":null,"abstract":"The stereodynamics of reaction H + NeH+ (v=0, j=0) → H + NeH+ is studied on a new potential energy surface (PES) constructed by Lü et al., using the quasiclassical trajectory (QCT) method. The influence of collision energy for the reaction H + NeH+ (v=0, j=0) → H + NeH+ has been studied. The distributions of P(θr), P(φr) and PDDCSs have been calculated at four different collision energies. It can be found that the product rotational angular momentum j′ aligned along the y-axis. Moreover, the product rotational angular momentum vector j′ is preferentially oriented along the positive direction of y-axis at low collision energy, but preferentially oriented along the negative direction of y-axis at high collision energy. The results indicate the collision energy plays an important part in the stereodynamics of the title reaction. PACS: 34.50-s, 82.20Kh","PeriodicalId":15131,"journal":{"name":"Journal of Atomic and Molecular Sciences","volume":"32 1","pages":"104-114"},"PeriodicalIF":0.0,"publicationDate":"2016-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87990877","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}
引用次数: 2
Influence of reactant vibrational excitation on stereodynamics of C + NO → CN + O Reaction 反应物振动激发对C + NO→CN + O反应立体动力学的影响
Journal of Atomic and Molecular Sciences Pub Date : 2016-05-01 DOI: 10.4208/JAMS.021616.042116A
Q. Wei
{"title":"Influence of reactant vibrational excitation on stereodynamics of C + NO → CN + O Reaction","authors":"Q. Wei","doi":"10.4208/JAMS.021616.042116A","DOIUrl":"https://doi.org/10.4208/JAMS.021616.042116A","url":null,"abstract":"Stereodynamics of the title reaction at different reagent vibrational states (v=0-2) are obtained using the quasiclassical trajectory method at collision energy of 0.06 eV on an accurate 4A” potential energy surface. The vector properties including angular momentum P(θr) and P(φr) distributions as well as polarization-dependent differential cross sections (PDDCS) of the product CN are presented. Furthermore, the influence of vibrational excitation on the product vector properties has also been studied in present work. PACS: 34.35.+a, 34.50.-s","PeriodicalId":15131,"journal":{"name":"Journal of Atomic and Molecular Sciences","volume":"10 1","pages":"96-103"},"PeriodicalIF":0.0,"publicationDate":"2016-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87288544","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}
引用次数: 0
External electric field dependent photoinduced charge transfer in Donor-PC71BM system for an organic solar cell 有机太阳能电池中施主- pc71bm系统的外电场依赖性光致电荷转移
Journal of Atomic and Molecular Sciences Pub Date : 2016-05-01 DOI: 10.4208/JAMS.021516.042216A
Xiaolin Fu, Qiao Zhou, Yong Ding, P. Song, Fengcai Ma
{"title":"External electric field dependent photoinduced charge transfer in Donor-PC71BM system for an organic solar cell","authors":"Xiaolin Fu, Qiao Zhou, Yong Ding, P. Song, Fengcai Ma","doi":"10.4208/JAMS.021516.042216A","DOIUrl":"https://doi.org/10.4208/JAMS.021516.042216A","url":null,"abstract":"We use time-dependent density functional theory together with a set of extensive multidimensional visualization techniques to characterize the field-dependent electronic structure and rate of photo-induced charge transfer in organic donor -acceptor dyad. External electric field is incorporated into the generalized Mulliken-Hush model and Marcus theory. We use these methods to evaluate the influence of the external electric field on the electronic coupling between donor and acceptor. We also calculate the reorganization energy and the free energy change of the electron transfer. These theoretical methods and calculation techniques proves that the external electric field has main effect on the electron transfer rate. More important, our results provide a new framework to understand charge transfer of organic systems under the external electric field. PACS: 31.25.Jf, 82.39.Jn","PeriodicalId":15131,"journal":{"name":"Journal of Atomic and Molecular Sciences","volume":"1 1","pages":"64-76"},"PeriodicalIF":0.0,"publicationDate":"2016-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83064922","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}
引用次数: 1
Quasiclassical trajectory study of the stereodynamics for the Au + H_2 (v=0, j=0) → AuH + H reaction Au + H_2 (v=0, j=0)→AuH + H反应立体动力学的准经典轨迹研究
Journal of Atomic and Molecular Sciences Pub Date : 2016-05-01 DOI: 10.4208/jams.021916.042616a
Guanygan Sha, Dahai Cheng, C. Meng
{"title":"Quasiclassical trajectory study of the stereodynamics for the Au + H_2 (v=0, j=0) → AuH + H reaction","authors":"Guanygan Sha, Dahai Cheng, C. Meng","doi":"10.4208/jams.021916.042616a","DOIUrl":"https://doi.org/10.4208/jams.021916.042616a","url":null,"abstract":"The stereodynamics of the reaction Au+H2 have been performed by using quasi-classical trajectory (QCT) method on a global potential energy surface created by Zanchet et al. at the collision energy of 1.8, 2.2, 3.0 eV. The calculation on P(θr), P(φr), and P(θr,φr) and four polarization-dependent differential cross sections (PDDCSs) in the center-of-mass (CM) indicate the dependence of the product polarization on collision energies. The product rotational angular momentum vector j′ is symmetric and perpendicular to k direction according to the P(θr) distributions. The P(φr) distributions around φr=270 ◦ indicate that the rotational angular momentum vectors not only aligned along the y-axis direction, but also oriented to the y-axis negative direction. For the lower collision energy of 1.8eV, the PDDCS00 is symmetric on the forward and backward scattering, probably due to the long lifetime complex created in the insertion reaction, while for the increasing collision energies, the prominent forward scattering is all on account of that the reaction is controlled by direct stripping. PACS: 34.35.+a, 34.50.-s","PeriodicalId":15131,"journal":{"name":"Journal of Atomic and Molecular Sciences","volume":"25 1","pages":"87-95"},"PeriodicalIF":0.0,"publicationDate":"2016-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74467764","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}
引用次数: 0
The Non-adiabatic stereodynamics study for the reaction of Na(3s)+H_2 → NaH (X¹Σ^+)+H Na(3s)+H_2→NaH (X¹Σ^+)+H反应的非绝热立体动力学研究
Journal of Atomic and Molecular Sciences Pub Date : 2016-05-01 DOI: 10.4208/JAMS.021316.042016A
Dahai Cheng, Jiuchuang Yuan, Maodu Chen
{"title":"The Non-adiabatic stereodynamics study for the reaction of Na(3s)+H_2 → NaH (X¹Σ^+)+H","authors":"Dahai Cheng, Jiuchuang Yuan, Maodu Chen","doi":"10.4208/JAMS.021316.042016A","DOIUrl":"https://doi.org/10.4208/JAMS.021316.042016A","url":null,"abstract":"A theoretical investigation of the non-adiabatic dynamics processes for the reaction Na(3s) + H2 → NaH (X 1Σ+) + H has been performed using the method of coherence switching with decay of mixing (CSDM). The integral cross sections calculated by the CSDM method are compared with the results from an adiabatic quasiclassical trajectory (QCT) calculation, which uses the same potential energy in the adiabatic representation. The product rotational polarization in non-adiabatic dynamics is presented and compared with the adiabatic results by means of the joint distributions of rotational angular momentum vectors in the scattering coordinate. It is found that the conical intersection shows significant influence on the integral cross sections of the reaction. The adiabatic effect also reduces the rotational polarization of the product NaH. PACS: 34.35.+a, 34.50.-s, 31.50.Gh","PeriodicalId":15131,"journal":{"name":"Journal of Atomic and Molecular Sciences","volume":"12 1","pages":"77-86"},"PeriodicalIF":0.0,"publicationDate":"2016-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84963909","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}
引用次数: 0
Quantum and closed-orbit theory Calculations for the photodetachment cross sections of H^- near two perpendicular elastic planes 两个垂直弹性平面附近H^-光分离截面的量子和闭轨道理论计算
Journal of Atomic and Molecular Sciences Pub Date : 2016-02-01 DOI: 10.4208/JAMS.102215.112615A
Haijun Zhao, Xiaoqing Liu, Wei-long Liu
{"title":"Quantum and closed-orbit theory Calculations for the photodetachment cross sections of H^- near two perpendicular elastic planes","authors":"Haijun Zhao, Xiaoqing Liu, Wei-long Liu","doi":"10.4208/JAMS.102215.112615A","DOIUrl":"https://doi.org/10.4208/JAMS.102215.112615A","url":null,"abstract":"The photodetachment cross section of H− near two perpendicular elastic planes is investigated in this paper. Both the traditional quantum approach and closed orbit theory are applied to explicitly derive the formulas of the cross section for different laser polarization direction. We first compared the quantum formulas with closed orbit theory formulas, and then found that the quantum results are shown to be in good agreement with the semiclassical results. Further more, we also found that the cross section depends strongly on the direction of the laser polarization. When the polarization is parallel to the closed orbit, the corresponding oscillation in the cross section is very obvious. However, When the polarization is perpendicular to the closed orbit, the corresponding oscillation is too small for closed-orbit theory formula to describe. PACS: 32.80.Gc, 34.35.+a, 03.65.Ta, 31.15.xg","PeriodicalId":15131,"journal":{"name":"Journal of Atomic and Molecular Sciences","volume":"14 1","pages":"25-32"},"PeriodicalIF":0.0,"publicationDate":"2016-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88783132","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}
引用次数: 0
Theoretical study of isolated attoseond pulse generation with two methods 两种方法产生孤立阿秒脉冲的理论研究
Journal of Atomic and Molecular Sciences Pub Date : 2016-02-01 DOI: 10.4208/JAMS.101015.111315A
C. Xia, X. Miao
{"title":"Theoretical study of isolated attoseond pulse generation with two methods","authors":"C. Xia, X. Miao","doi":"10.4208/JAMS.101015.111315A","DOIUrl":"https://doi.org/10.4208/JAMS.101015.111315A","url":null,"abstract":"We theoretically investigated high-order harmonic generation and isolated attosecond pulse generation from a model of helium atom by two methods: numerically solve time dependent Schrodinger equation (TDSE) by splitting-operator method and Lewenstein’s strong field approximation theory. A left circularly polarized pulse (800 nm) is combined to a right circular polarized pulse (1200 nm) with a timedelay of 4 fs. A supercontinuum spectrum plateau with a broad bandwidth of 215 eV (from 230 to 445 eV) is obtained for the case of I0=7×10W/cm. By superposing a bandwidth of 70 eV in the plateau region, an linear polarized isolated attosecond pulse with the duration of about 56 as can be obtained. Moreover, we illustrate the quantum path control in terms of the time-frequency analysis by Morlet wavelet transform method. PACS: 32.80.Rm,42.65.Ky","PeriodicalId":15131,"journal":{"name":"Journal of Atomic and Molecular Sciences","volume":"4 1","pages":"17-24"},"PeriodicalIF":0.0,"publicationDate":"2016-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82660630","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}
引用次数: 6
Transport properties of in-plane MoS 2 heterostructures from lateral and vertical directions 平面内MoS 2异质结构横向和垂直输运性质
Journal of Atomic and Molecular Sciences Pub Date : 2016-02-01 DOI: 10.4208/JAMS.091115.102115A
M. Ge, X. Guo, Junfeng Zhang
{"title":"Transport properties of in-plane MoS 2 heterostructures from lateral and vertical directions","authors":"M. Ge, X. Guo, Junfeng Zhang","doi":"10.4208/JAMS.091115.102115A","DOIUrl":"https://doi.org/10.4208/JAMS.091115.102115A","url":null,"abstract":"Two-dimensional (2D)molybdenum disulfide (MoS2) promiseda widerange of potential applications. Here, we report the transport investigations on the MoS2 from Armchair (AC) and Zigzag (ZZ) directions with different kinds of leads. The conductance of 2H phase MoS2 depended on the transport directions and lead types (2H phase or 1T phase). System with 1T phase MoS2 as lead can impressively improve the transport properties compared with the 2H phase lead. Moreover, for the system with metal lead, enhanced conductance can be observed, which contrast to the experi- ment measurements. Further investigate indicated that the conductance is sensitively rely on the distance between metal lead and 2D material. The present theoretical re- sults suggested the lead material and interface details are both important for MoS2 transport exploration, which can provide vital insights into the other 2D hybrid mate- rials.","PeriodicalId":15131,"journal":{"name":"Journal of Atomic and Molecular Sciences","volume":"25 1","pages":"33-41"},"PeriodicalIF":0.0,"publicationDate":"2016-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81981397","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}
引用次数: 0
Spontaneous emission induced entanglement and steady entanglement in two atomic system 两原子系统的自发发射诱导纠缠和稳定纠缠
Journal of Atomic and Molecular Sciences Pub Date : 2016-02-01 DOI: 10.4208/JAMS.101515.112015A
Hui-Yun Xu, Guohui Yang
{"title":"Spontaneous emission induced entanglement and steady entanglement in two atomic system","authors":"Hui-Yun Xu, Guohui Yang","doi":"10.4208/JAMS.101515.112015A","DOIUrl":"https://doi.org/10.4208/JAMS.101515.112015A","url":null,"abstract":"We report possibility of generating entanglement between two atoms in free space when their spatial separation is on the order of wavelength or less. We show that these two atoms get coupled by photon exchange due to spontaneous decay, which in turn generates the atomic entanglement. By introducing the incoherent pumping, one can obtain the steady entanglement, and the incoherent pumping can overcome the decay of the atoms. Moreover, one can obtain the larger value of steady entanglement via proper tuning the incoherent pumping.","PeriodicalId":15131,"journal":{"name":"Journal of Atomic and Molecular Sciences","volume":"26 1","pages":"42-50"},"PeriodicalIF":0.0,"publicationDate":"2016-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81146633","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}
引用次数: 0
Theoretical exploration of the interference minimum in molecular high-order harmonic generation 分子高次谐波产生中干扰最小值的理论探讨
Journal of Atomic and Molecular Sciences Pub Date : 2016-02-01 DOI: 10.4208/JAMS.080815.091015A
Liqing Li, Yuanyuan Xu, X. Miao
{"title":"Theoretical exploration of the interference minimum in molecular high-order harmonic generation","authors":"Liqing Li, Yuanyuan Xu, X. Miao","doi":"10.4208/JAMS.080815.091015A","DOIUrl":"https://doi.org/10.4208/JAMS.080815.091015A","url":null,"abstract":"The interference minimum in the molecular high-order harmonic gener- ation is studied by numerically solving the non-Born-Oppenheimer approximation time-dependent Schrodinger equation. The results show that two kinds of interference minima appear in the high-order harmonic spectrum when the hydrogen molecular ion is exposed to the laser pulse. Furthermore, by adjusting wavelength of the laser as well as initial condition of nucleus, it is found that two kinds of interference minima are ascribed to the molecular structure and the electronic dynamics behavior induced by the laser field, respectively. Besides, the time-frequency distributions and the elec- tron wave packet distributions are calculated to better understand the mechanism of the minimum.","PeriodicalId":15131,"journal":{"name":"Journal of Atomic and Molecular Sciences","volume":"34 1","pages":"1-10"},"PeriodicalIF":0.0,"publicationDate":"2016-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84659392","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}
引用次数: 9
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