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
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

Exploring the Effects of an External Electric Field on the Characteristics of the Cyclic Water Trimer

doi: 10.1088/1674-0068/18/6/952-956
Funds:  Project supported by the National Natural Science Foundation of China (10376022).
  • Received Date: 2004-12-27
  • 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.
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    沈阳化工大学材料科学与工程学院 沈阳 110142

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Exploring the Effects of an External Electric Field on the Characteristics of the Cyclic Water Trimer

doi: 10.1088/1674-0068/18/6/952-956
Funds:  Project supported by the National Natural Science Foundation of China (10376022).

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.

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
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

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