| 外电场作用下三元环状水分子团簇的特性研究 |
| |
| 作者单位： | 四川大学原子与分子物理研究所,成都,610065;四川大学原子与分子物理研究所,成都,610065;四川大学原子与分子物理研究所,成都,610065;四川大学原子与分子物理研究所,成都,610065 |
| |
| 基金项目： | 中国科学院项目（非规范项目） |
| |
| 摘 要： |
|
| 关 键 词： | 三元环状水分子(H2O)3 H-F力 外电场 电偶极距 基态能量 |
Exploring the Effects of an External Electric Field on the Characteristics of the Cyclic Water Trimer |
| |
| Authors: | Li Guixia Ma Meizhong Gao Tao Zhu Zhenghe |
| |
| Institution: | {{each article.affiliations aff i}}
{{if aff.addressEn && aff.addressEn != ""}}
{{if aff.label && aff.label != "" && article.affiliations.length != 1}}{{@ aff.label}}.{{/if}}{{@ aff.addressEn}}{{/if}}
{{/each}} |
| |
| Abstract: | The influence of an external field on the ground states energy and dipole moment of the cyclic water trimer is investigated. Employing the Hartree-Fork method with basis sets 3-21G. The field-induced H-F force including the internal and external forces and clusters equilibrium structures under balance of this force are analyzed. The external field is varied in the 0.001~0.01 a.u. range. It is shown that the magnitude of the external electric field has important effects on these characteristics of the cyclic water trimer. The energy was found to decrease and the dipole moment to increase with the increasing external field. The change of the electronic population of every atom leads the electrostatic field to vary accordingly. |
| |
| Keywords: | The cyclic water trimer(H2O)3，H-F force，External electric field，Dipole moment， Ground states energy |
| 本文献已被 万方数据 等数据库收录！ |
| 点击此处可从《化学物理学报(中文版)》浏览原始摘要信息 |
| 点击此处可从《化学物理学报(中文版)》下载免费的PDF全文 |
