Geometrical structures, vibrational frequencies, force constants and dissociation energies of isotopic water molecules (H2O, HDO, D2O, HTO, DTO, and T2O) under dipole electric field

doi:10.1088/1674-1056/20/6/063102

中国物理B ›› 2011, Vol. 20 ›› Issue (6): 63102-063102.doi: 10.1088/1674-1056/20/6/063102

Geometrical structures, vibrational frequencies, force constants and dissociation energies of isotopic water molecules (H₂O, HDO, D₂O, HTO, DTO, and T₂O) under dipole electric field

傅依备¹, 史顺平², 张莉², 王蓉², 朱正和², 蒋刚², 张全³

(1)China Academy of Engineering Physics, Mianyang 621900, China; (2)Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; (3)School of Mechanical Engineering & Automation, Xihua University, Chengdu 610039, China

收稿日期:2010-03-22 修回日期:2010-04-29 出版日期:2011-06-15 发布日期:2011-06-15
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 10676022).

Geometrical structures, vibrational frequencies, force constants and dissociation energies of isotopic water molecules (H₂O, HDO, D₂O, HTO, DTO, and T₂O) under dipole electric field

Shi Shun-Ping(史顺平)^a)†, Zhang Quan(张全)^b), Zhang Li(张莉)^a), Wang Rong(王蓉)^a), Zhu Zheng-He(朱正和)^a), Jiang Gang(蒋刚)^a), and Fu Yi-Bei(傅依备)^c)

^a Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; ^b School of Mechanical Engineering & Automation, Xihua University, Chengdu 610039, China; ^c China Academy of Engineering Physics, Mianyang 621900, China

Received:2010-03-22 Revised:2010-04-29 Online:2011-06-15 Published:2011-06-15
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 10676022).

摘要/Abstract

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.

关键词: isotopic water molecules, equilibrium geometry, vibrational frequencies, force constants, dissociation energies

Abstract: 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.

Key words: isotopic water molecules, equilibrium geometry, vibrational frequencies, force constants, dissociation energies

中图分类号: (Applications of density-functional theory (e.g., to electronic structure and stability; defect formation; dielectric properties, susceptibilities; viscoelastic coefficients; Rydberg transition frequencies))

31.15.es

31.30.Gs (Hyperfine interactions and isotope effects) 33.15.Dj (Interatomic distances and angles) 33.15.Fm (Bond strengths, dissociation energies)

史顺平, 张全, 张莉, 王蓉, 朱正和, 蒋刚, 傅依备. Geometrical structures, vibrational frequencies, force constants and dissociation energies of isotopic water molecules (H₂O, HDO, D₂O, HTO, DTO, and T₂O) under dipole electric field[J]. 中国物理B, 2011, 20(6): 63102-063102.

Shi Shun-Ping(史顺平), Zhang Quan(张全), Zhang Li(张莉), Wang Rong(王蓉), Zhu Zheng-He(朱正和), Jiang Gang(蒋刚), and Fu Yi-Bei(傅依备). Geometrical structures, vibrational frequencies, force constants and dissociation energies of isotopic water molecules (H₂O, HDO, D₂O, HTO, DTO, and T₂O) under dipole electric field[J]. Chin. Phys. B, 2011, 20(6): 63102-063102.

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Geometrical structures, vibrational frequencies, force constants and dissociation energies of isotopic water molecules (H₂O, HDO, D₂O, HTO, DTO, and T₂O) under dipole electric field

Geometrical structures, vibrational frequencies, force constants and dissociation energies of isotopic water molecules (H₂O, HDO, D₂O, HTO, DTO, and T₂O) under dipole electric field

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