Geometrical structures, vibrational frequencies, force constants and dissociation energies of isotopic water molecules (H_2O, HDO, D_2O, HTO, DTO, and T_2O) under dipole electric field

作     者：史顺平 张全 张莉 王蓉 朱正和 蒋刚 傅依备 

作者机构：Institute of Atomic and Molecular Physics Sichuan University School of Mechanical Engineering & Automation Xihua University China Academy of Engineering Physics 

出 版 物：《Chinese Physics B》 (中国物理B（英文版）)

年 卷 期：2011年第20卷第6期

页      面：174-181页

核心收录：

学科分类：07[理学] 070203[理学-原子与分子物理] 0702[理学-物理学] 

基　　金：Project supported by the National Natural Science Foundation of China (Grant No. 10676022) 

主　　题：isotopic water molecules equilibrium geometry vibrational frequencies force constants dissociation energies 

摘      要：The dissociation limits of isotopic water molecules are derived for the ground state. The equilibrium geometries, the vibrational frequencies, the force constants and the dissociation energies for the ground states of all isotopic water molecules under the dipole electric fields from -0.05 a.u. to 0.05 a.u. are calculated using B3P86/6-311＋＋G（3df,3pf）. The results show that when the dipole electric fields change from -0.05 a.u. to 0.05 a.u., the bond length of H-O increases whereas the bond angle of H-O H decreases because of the charge transfer induced by the applied dipole electric field. The vibrational frequencies and the force constants of isotopic water molecules change under the influence of the strong external torque. The dissociation energies increase when the dipole electric fields change from -0.05 a.u. to 0.05 a.u. and the increased dissociation energies are in the order of H2O, HDO, HTO, D2O, DTO, and T2O under the same external electric fields.