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 

机构地区：[1]Institute of Atomic and Molecular Physics, Sichuan University [2]School of Mechanical Engineering & Automation, Xihua University [3]China Academy of Engineering Physics

出　　处：《Chinese Physics B》2011年第6期174-181,共8页中国物理B（英文版）

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

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.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.

关 键 词：isotopic water molecules equilibrium geometry vibrational frequencies force constants dissociation energies 

分 类 号：O561[理学—原子与分子物理]