Optical Potential Calculations of Elastic Collision for Electron Scattering by H2

Differential cross sections for the elastic scattering of the electrons by H2 at 100 and 150 e V have been calculatedand compared with experiments. We use the momentum space method in which the electron-molecule system hasa single centre and the effect of higher reaction channels on electron-molecule elastic scattering is approximatedby an ab initio equivalent-local potential. It is added to the exact static-exchange potential for e-H2 scattering.     

Femtosecond control of photoionization and photodissociation of sodium iodine molecules by laser pulse

Wave packet propagation techniques are used to find experimentally reliable laser parameters that yield optimal production.The photoionization and photodissociation dynamics of sodium iodine molecules are interpreted into several channels.Several frequencies are found to be suitable for NaI molecules during the photoionization and dissociation processes.Photon-dressed excited states and electron-dressed ionic continuum states facilitate the search for available laser parameters.     

A full-dimensional analytical potential energy surface for the F+CH_4→HF+CH_3 reaction

A full-dimensional analytical potential energy surface(APES) for the F + CH4 →HF + CH3 reaction is developed based on 7127 ab initio energy points at the unrestricted coupled-cluster with single,double,and perturbative triple excitations.The correlation-consistent polarized triple-split valence basis set is used.The APES is represented with a many-body expansion containing 239 parameters determined by the least square fitting method.The two-body terms of the APES are fitted by potential energy curves with multi-reference configuration interaction,which can describe the diatomic molecules(CH,H2,HF,and CF) accurately.It is found that the APES can reproduce the geometry and vibrational frequencies of the saddle point better than those available in the literature.The rate constants based on the present APES support the experimental results of Moore et al.[Int.J.Chem.Kin.26,813(1994)].The analytical first-order derivation of energy is also provided,making the present APES convenient and efficient for investigating the title reaction with quasiclassical trajectory calculations.     

S_2分子的从头算研究

采用了微机版的Ｇａｕｓｓｉａｎ９４程序以及ＣＩＳ方法和ＣＩＳ－ＭＰ２方法对Ｓ２分子的部分单重激发态和三重激发态进行了研究。计算表明：ＣＩＳ方法和ＣＩＳ－ＭＰ２方法对Ｓ２分子的２低单重激发态基本适用,可以给出较为满意的结果。但对Ｓ２分子的三重激发态和高激发态,ＣＩＳ方法还需进上步改进。     

Ca+CH_3I→CaI+CH_3反应的矢量相关研究(英文)

本文采用准经典轨线方法,在LEPS势基础上计算了Ca+CH3I→CaI+CH3在不同碰撞能下的矢量相关计算了质心系中四个广义极化微分反应截面(2π/σ)(dσ00/dωt),(2π/σ)(dσ20/dωt),(2π/σ)(dσ22+/dωt),(2π/σ)(dσ21-/dωt),k-j′两矢量相关的P(θr)分布、k-k′-j′三矢量相关的极角分布P(φr)以及用θr和φr表示的产物转动角动量的空间分布P(θr,φr).     

Si6X(X=Cu,Ag,和Au)团簇多激子产生的从头算研究

利用对称性组态相互作用理论（SAC-CI）和LANL2DZ基组研究Si₆X（X=Cu、Ag和Au）团簇的多激子产生（MEG）.在团簇的MEG计算之前,基于密度泛函理论和全电子基组DZP-DKH,对团簇的几何结构进行优化并且经过频率分析确认团簇的能量稳定性.结果表明：多激子的主导成分是双激子,这些团簇的MEG都出现在可见光范围内,团簇的MEG强的部分在紫外线范围内,为利用MEG制备光俘获材料提供信息.     

S_2分子的从头算研究

采用了微机版的Gaussian 94程序以及CIS方法和CIS MP2方法对S2 分子的部分单重激发态和三重激发态进行了研究。计算表明 :CIS方法和CIS MP2方法对S2 分子的低单重激发态基本适用 ,可以给出较为满意的结果。但对S2 分子的三重激发态和高激发态 ,CIS方法还需进一步改进。     

Differential Cross Sections for Elastic Scattering of Low－Energy Electrons by O2

Differential cross sections for the elastic scattering of electrons by oxygen molecule are calculated for selected impact energies 7eV and 9eV. The results are compared with other theoretical results and experimental data.The present results are obtained by the momentum space optical potential method. This method take the polarization of target states into account, which is very important for the scattering problem, particularly at low energies.     

Si_6X(X=Cu,Ag,和Au)团簇多激子产生的从头算研究（英文）

利用对称性组态相互作用理论(SAC-CI)和LANL2DZ基组研究Si_6X(X=Cu、Ag和Au)团簇的多激子产生(MEG).在团簇的MEG计算之前,基于密度泛函理论和全电子基组DZP-DKH,对团簇的几何结构进行优化并且经过频率分析确认团簇的能量稳定性.结果表明:多激子的主导成分是双激子,这些团簇的MEG都出现在可见光范围内,团簇的MEG强的部分在紫外线范围内,为利用MEG制备光俘获材料提供信息.