Exploring the Effects of an External Electric Field on the Characteristics of the Cyclic Water Trimer
- Received Date: 2004-12-27
- The cyclic water trimer(H2O)3，H-F force，External electric field，Dipole moment， Ground states energy /
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.
|Citation:||Li Guixia, Ma Meizhong, Gao Tao, Zhu Zhenghe. Exploring the Effects of an External Electric Field on the Characteristics of the Cyclic Water Trimer[J]. Chinese Journal of Chemical Physics , 2005, 18(6): 952-956. doi: 10.1088/1674-0068/18/6/952-956|