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Exploring the Effects of an External Electric Field on the Characteristics of the Cyclic Water Trimer
Li Guixia, Ma Meizhong, Gao Tao*, Zhu Zhenghe
Institute of Atom and Molecule Physics, Sichuan University, Chengdu 610065
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.
Key words:  The cyclic water trimer(H2O)3,H-F force,External electric field,Dipole moment, Ground states energy
FundProject:
外电场作用下三元环状水分子团簇的特性研究
李桂霞, 马美仲, 高涛*, 朱正和
四川大学原子与分子物理研究所,成都,610065
摘要:
采用了Hartree-Fork自洽场方法在3-21G水平上研究了0~0.01 a.u.的外电场对三元环状水分子团(H2O)3基态能量和电偶极距的影响规律,分析了由外电场产生的Hellman-Feynman(H-F)力(内力和外力)和在这个力的平衡作用下的团簇的稳定结构,结果表明,外电场的大小对三元环状水分子团簇(H2O)3这些性质有明显的影响.通过高斯计算可以得出,在所加的电场范围内,随着外电场的增大总能量下降,电偶极距增大,结构相对更稳定;外电场引起团簇中各个原子的电荷密度改变,导致了各个原子所受的静电
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
DOI:10.1088/1674-0068/18/6/952-956
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