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Development of anharmonic vibrational state theory based on quantum Monte Carlo method and applications to the binding of a positron to non-polar molecule

基于量子蒙特卡罗方法的非简谐振动态理论的发展及其在正电子与非极性分子结合中的应用

基本信息

批准号：
24750022
负责人：
KITA Yukiumi
金额：
$ 2.58万
依托单位：
Yokohama City University
依托单位国家：
日本
项目类别：
Grant-in-Aid for Young Scientists (B)
财政年份：
2012
资助国家：
日本
起止时间：
2012-04-01 至 2014-03-31
项目状态：
已结题

项目摘要

In order to elucidate the mechanism of the binding of a positron to non-polar molecules, we have developed a new anharmonic vibrational state theory based on quantum Monte Carlo method, and have applied our theory together with ab initio multi-component molecular orbital theory to non-polar carbon disulfide (CS2) molecule as well as some polar molecules such as hydrogen cyanide (HCN) and formaldehyde (H2CO) molecules. Analyzing vibrational averaged positron affinities, which is the binding energy of a positron to molecules including the effect of molecular vibration, we found that the vibrational excitations of the CH stretching modes for HCN molecule, CO stretching modes for H2CO molecule, and anti-symmetric stretching modes for CS2 molecule enhance the PA value compared to that of the vibrational ground state. We confirmed that for all molecules the PA variation arises from the variation of permanent dipole moment and dipole-polarizability at each vibrational state.

为了阐明正电子与非极性分子结合的机理，我们发展了一种新的基于量子Monte Carlo方法的非简谐振动态理论，并将该理论与从头算多组分分子轨道理论相结合，应用于非极性二硫化碳（CS_2）分子以及一些极性分子如氰化氢（HCN）和甲醛（H_2CO）分子.通过分析振动平均正电子亲合能，即正电子与分子的结合能，发现HCN分子的CH伸缩模、H_2CO分子的CO伸缩模和CS_2分子的反对称伸缩模的振动激发使PA值比振动基态的PA值增大.我们证实，对于所有的分子的PA的变化产生的永久偶极矩和偶极极化率在每个振动状态的变化。