近共振电子态和转动能量传递AB(1∑,J)+C(slj)→AB(1∑,J'')+C(slj'')

1995年沙等在静态池实验中观测到了碰撞诱导转动传能中的量子干涉效应,并且测量到了决定跃迁截面幅值的积分干涉角(J.Chem.Phys.,1995,102,2772).同时,孙等在理论上计算了CO A1Ⅱ(v=0)～e3∑-(v=1)与He,Ne以及其它碰撞伴的碰撞体系的积分干涉角,建立了相应的理论模型.然而,以前的研究都局限在碰撞伴通常被认为是没有结构的粒子,但是在碰撞过程中相互碰撞的两个粒都有内部角动量,自旋-轨道相互作用又对反应速率起着非常重要的影响,同时也能够影响反应势垒的高度,因此这种近似忽略了碰撞伴原子对整个碰撞体系得影响.基于这种考虑,在这篇文章中我们从理论上研究AB (1∑,J)+C(slj)→AB(1∑,J')+C(slj')的碰撞诱导的电子态和转动态的能量传递,应用一级含时波恩近似、各向异性L-J相互作用势和直线轨迹近似,建立了理论模型.并讨论和比较了在近共振电子态和非共振电子态两种情况下的振动传能的跃迁几率.     

BESⅡ物理分析中的多变量粒子鉴别方法

以北京谱仪(BESⅡ)上常用的粒子鉴别方法(联合TOF测得的飞行时间和MDC的dE/dx)为基础,尝试利用TOF的Q值和BSC的沉积能量,发展基于多变量的粒子鉴别.将新的方法应用于p/p的鉴别,对粒子鉴别的效率、误判率和引进的系统误差进行了仔细的研究,证明均比原来有所改善     

Filling gap of combination of gauge and analytical method in KFR-like theory

Bauer recently presented a formula for the ionization rate of a hydrogen atom in a strong linearly polarized laser field[J.Phys.B 49145601(2016)].He started from the Keldysh probability amplitude in the length gauge and utilized Reiss’s method in the velocity gauge.Instead,according to the Reiss probability amplitude in the velocity gauge and Keldysh’s derivation for the length gauge,we derive a formula for the ionization rate of a ground-state hydrogen atom or a hydrogenlike atom in a strong linearly polarized laser field.We compare the numerical results of the total ionization rate and the photoelectron energy distribution calculated from our formula with the results from Keldysh,Reiss,and Bauer.We find that the apparent discrepancies in the ionization rate are caused not only by different gauges,but also by different analytical methods used to derive the ionization rate.     

Theoretical prediction of the optimal conditions for observing the stereodynamical vector properties of the C(~3P) + OH(X~2Π) → CO(X~1 Σ~+) + H(~2S) reaction

The best optimal initial reactant state and collision energy for observing the stereodynamical vector properties of the title reaction in the ground electronic state X2A potential energy surface(PES) [Zanchet et al. 2006 J. Phys. Chem. A 110 12017] are theoretically predicted using the quasi-classical trajectory(QCT) method for the first time. The calculated results reveal that the smallest value of the rotational quantum number j, larger vibrational quantum number v, and the lower strength of collision energy should be selected for offering the most obvious picture about the stereodynamical vector properties. Polarization-dependent differential cross sections and the angular momentum alignment distribution, P(θr) and P(Φr) in the center-of-mass frame, are obtained to gain an insight into the alignment and orientation of the product molecules. The rotational angular momentum vector j of CO is aligned to be perpendicular to reagent relative velocity k. The product polarizations align along the y axis, pointing to the positive direction of the y axis. A new method is developed to investigate massive reactions with various initial states and to further study the vector properties of the fundamental reactions in detail.     

4氢-吡喃-4-硫酮~1(n→π*),~1A_g~-(π→π*)和~1B_u~+(π→π*)等的激发态特征(英文)

理论上4氢-吡喃-4-硫酮的激发态特征用量子化学方法以及二维实空间分析法和三维立体实空间分析法加以研究.理论上的结果揭示^1（n→π^＊）和^1Ag^-（π→π^＊）激发态是分子内电荷转移（ICT）激发态,而^1Bu^＋（π→π^＊）激发态是离域激发态.它们的跃迁偶极矩的强度和方向用三维密度跃迁（TD）加以解释,用三维电荷密度差（CDD）观察分子间电荷转移（ICT）的激发态特征或局部激发态特征.用二维实空间分析法研究电子-空穴相关性,离域化和激子的尺寸.     

吲哚染料的电荷转移和能量转移：应用于无金属的染料敏感太阳能电池

对于应用于无金属染料敏感太阳能电池的吲哚染料用量子化学方法进行研究．对比研究吲哚染料的基态和激发态性质,揭示了随着绕丹宁环数目的增加,HOMO和LUMO的能量差减少,吸收光谱红移,但是束缚能增加,跃迁偶极矩减少;依据电荷差分密度,电荷和能量从苯乙烯转移到吲哚环和绕丹宁;电子空穴相干性主要表现在吲哚环和绕丹宁环,对于吲哚染料系统,存在一个绕丹宁环的体系的激子数目为30个原子,带有两个绕丹宁环的体系激子数目有40个原子．理论计算结果可以应用于无金属的染料敏感太阳能电池的吲哚染料的计算机辅助设计中．     

有限密度下的核子有效质量和EMC效应的一种可能解释

用热场动力学方法计算了核物质中核子有效质量随密度的变化关系.利用有限密度中核子质量的改变,在x重新标度模型的基础上,讨论了不同核的结构函数的比率R(x),与实验结果相符合.还考察了EMC效应和Brown—Rho猜测之间的关系.     

Λ-related Quantum Interference of 2∏[Case(a)] Diatom on Rotational Energy Transfer

为了从理论上研究碰撞转动传能量子干涉中积分干涉角与散射角之间的关系,在洪德a情况下提出了原子-双原子分子体系积分干涉角．在一级波恩近似的基础上,考虑了长程相互作用势,提出了双原子分子Λ分裂2∏态洪德a情况下碰撞诱导转动传能的理论模型．在洪德a情况下讨论了干涉程度,并定量地计算了CN(A2∏)在洪德a情况下与碰撞伴He、Ne和Ar的碰撞诱导转动传能的干涉角,进而得到了与积分干涉角有关的各个参量．     

Visualization of Metal-to-Ligand and Ligand-to-Ligand Charge Transfer in Metal-Ligand Complexes

利用三种方法可视化化了Ru(II) ammine的金属到配体的电荷转移. 首先原子分辨的态密度显示HOMO上的密度主要在Ru上,LUMO 上的态密度在ammine上,这说明Ru上激发的电子会转移到ammine配体上. 第二,电荷差异密度揭示了所有的空穴都在Ru上,所有的电子都在ammine上. 第三,跃迁密度矩阵揭示了Ru和ammine上的电子空穴对的相关性. 这三种方法也用来研究Os(bpy)₂(p0p)Cl的金属到配体的电荷转移和Alq3配体到配体的电荷转移.     

Transition Dipole,Charge Transfer,and Electron-hole Coherence in Two-photon Absorption: Visualizations with Two Dimensional Site and Three Dimensional Cube Representations

采用二维和三维实空间分析方法可视化了双光子吸收特征,包括跃迁距、电荷转移和电子空穴相干性. 跃迁密度的三维实空间分析揭示了跃迁距的强度和方向,电荷差异密度显示双光子吸收过程中的电荷转移方向. 跃迁密度矩阵的二维实空间分析可视化了电子和空穴的相干性. 二维和三维实空间分析有助于清晰地理解双光子吸收的电荷转移过程和激发的分子单元对双光子吸收的贡献.