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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
Pub Date : 2016-05-01 DOI: 10.4208/JAMS.030315.041116A
Zhenhua Gao, Meishan Wang, Zhen Wang
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
利用准经典轨迹(QCT)方法,在Lü等人构建的新势能面(PES)上研究了H+ NeH+ (v=0, j=0)→H+ NeH+反应的立体动力学。研究了碰撞能量对H+ NeH+ (v=0, j=0)→H+ NeH+反应的影响。计算了四种不同碰撞能量下P(θr)、P(φr)和pddcs的分布。可以发现,积的旋转角动量j′沿y轴方向排列。在低碰撞能量下,积体旋转角动量矢量j′优先沿y轴正方向取向,在高碰撞能量下,积体旋转角动量矢量j′优先沿y轴负方向取向。结果表明,碰撞能量对标题反应的立体动力学有重要影响。PACS: 34.50-s, 82.20Kh
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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
Pub Date : 2016-05-01 DOI: 10.4208/JAMS.021616.042116A
Q. Wei
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
在精确的4A”势能面上,用准经典轨迹法获得了不同试剂振动态(v=0 ~ 2)下,碰撞能量为0.06 eV时标题反应的立体动力学。给出了产品CN的角动量P(θr)和P(φr)分布以及与偏振相关的微分截面(PDDCS)的矢量性质。此外,本文还研究了振动激励对积矢量性质的影响。pac: 34.35。+一个34.50.-s
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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
Pub Date : 2016-05-01 DOI: 10.4208/JAMS.021516.042216A
Xiaolin Fu, Qiao Zhou, Yong Ding, P. Song, Fengcai Ma
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
我们使用时间依赖的密度泛函理论和一套广泛的多维可视化技术来表征有机供体-受体二元体中场依赖的电子结构和光诱导电荷转移的速率。将外电场纳入广义Mulliken-Hush模型和Marcus理论。我们用这些方法评价了外加电场对施主和受主之间电子耦合的影响。我们还计算了电子转移过程中的重组能和自由能变化。这些理论方法和计算技术证明了外电场对电子传递速率有主要影响。更重要的是,我们的结果为理解外电场下有机体系的电荷转移提供了一个新的框架。pac: 31.25。摩根富林明,82.39.Jn
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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
Pub Date : 2016-05-01 DOI: 10.4208/jams.021916.042616a
Guanygan Sha, Dahai Cheng, C. Meng
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
利用准经典轨迹(QCT)方法,在Zanchet等人建立的全局势能面上,对碰撞能量分别为1.8、2.2、3.0 eV的Au+H2反应进行了立体动力学研究。通过对质心中P(θr)、P(φr)、P(θr,φr)和四个偏振相关的微分截面(pddcs)的计算,表明了产物偏振与碰撞能量的关系。根据P(θr)分布,乘积旋转角动量矢量j '是对称的,垂直于k方向。φr=270◦附近的P(φr)分布表明,旋转角动量矢量不仅沿y轴方向排列,而且沿y轴负方向排列。在碰撞能量较低的1.8eV时,PDDCS00前后向散射对称,这可能是由于插入反应产生了长寿命的络合物,而在碰撞能量增加时,前向散射突出则是由于反应受直接剥离控制。pac: 34.35。+一个34.50.-s
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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
Pub Date : 2016-05-01 DOI: 10.4208/JAMS.021316.042016A
Dahai Cheng, Jiuchuang Yuan, Maodu Chen
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
用相干切换混合衰减(CSDM)方法对Na(3s) + H2→NaH (X 1Σ+) + H反应的非绝热动力学过程进行了理论研究。将CSDM方法计算的积分截面与绝热准经典轨迹(QCT)计算的结果进行了比较,两者在绝热表示中使用相同的势能。利用旋转角动量矢量在散射坐标上的联合分布,给出了非绝热动力学中的乘积旋转极化,并与绝热动力学结果进行了比较。结果表明,圆锥相交对反应的积分截面有显著的影响。绝热效应也降低了产物的旋转极化。pac: 34.35。+一个,34.50。- s, 31.50.Gh
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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
Pub Date : 2016-02-01 DOI: 10.4208/JAMS.102215.112615A
Haijun Zhao, Xiaoqing Liu, Wei-long Liu
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
本文研究了H−在两个垂直弹性平面附近的光剥离截面。应用传统的量子方法和闭轨道理论,明确推导了不同激光偏振方向下的截面计算公式。我们首先将量子公式与闭轨道理论公式进行了比较,然后发现量子结果与半经典结果吻合得很好。此外,我们还发现截面与激光偏振方向有很大的关系。当偏振平行于闭合轨道时,截面上相应的振荡非常明显。然而,当偏振方向垂直于闭合轨道时,相应的振荡太小,闭轨道理论公式无法描述。pac: 32.80。Gc, 34.35。+一个,03.65。助教,31.15.xg
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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
Pub Date : 2016-02-01 DOI: 10.4208/JAMS.101015.111315A
C. Xia, X. Miao
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
本文采用分裂算符法和Lewenstein强场近似理论两种方法,从理论上研究了氦原子模型中高次谐波和孤立阿秒脉冲的产生。一个左圆偏振脉冲(800 nm)与一个右圆偏振脉冲(1200 nm)相结合,延时为4 fs。在I0=7×10W/cm的情况下,获得了带宽为215 eV (230 ~ 445 eV)的超连续谱平台。通过在平台区叠加带宽为70 eV的脉冲,可以得到一个持续时间约为56秒的线极化孤立阿秒脉冲。此外,我们还利用Morlet小波变换方法从时频分析的角度阐述了量子路径控制。pac: 32.80.Rm 42.65.Ky
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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
Pub Date : 2016-02-01 DOI: 10.4208/JAMS.091115.102115A
M. Ge, X. Guo, Junfeng Zhang
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.
二维(2D)二硫化钼(MoS2)具有广泛的潜在应用前景。本文报道了在不同引线下MoS2在Armchair (AC)和zigzz (ZZ)方向上的输运研究。2H相MoS2的电导取决于输运方向和引线类型(2H相或1T相)。与2H相引线相比,以1T相MoS2为引线的体系可以显著提高输运性能。此外,对于有金属引线的系统,可以观察到电导增强,这与实验测量结果相反。进一步的研究表明,电导敏感地依赖于金属引线与二维材料之间的距离。目前的理论结果表明,铅材料和界面细节对二硫化钼输运的探索都很重要,这可以为其他二维杂化材料的研究提供重要的见解。
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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
Pub Date : 2016-02-01 DOI: 10.4208/JAMS.101515.112015A
Hui-Yun Xu, Guohui Yang
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.
我们报告了当两个原子在自由空间中的空间间隔在波长数量级或更小时,它们之间产生纠缠的可能性。我们证明了这两个原子由于自发衰变而通过光子交换耦合,从而产生原子纠缠。通过引入非相干抽运,可以获得稳定的纠缠态,并且可以克服原子的衰变。此外,通过适当调整非相干泵浦,可以获得更大的稳定纠缠值。
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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
Pub Date : 2016-02-01 DOI: 10.4208/JAMS.080815.091015A
Liqing Li, Yuanyuan Xu, X. Miao
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.
通过数值求解非玻恩-奥本海默近似时变薛定谔方程,研究了分子高次谐波产生中的干涉最小值。结果表明,在激光脉冲作用下,氢分子离子在高次谐波谱中出现两种干涉极小值。此外,通过调整激光的波长和原子核的初始条件,发现分子结构和激光场诱导的电子动力学行为分别导致了两种最小干涉。此外,还计算了时频分布和电子波包分布,以便更好地理解最小值的产生机理。
{"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":null,"pages":null},"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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Journal of Atomic and Molecular Sciences
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