| 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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| 引用本文： | 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 |
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| 作者姓名： | 史顺平 张全 张莉 王蓉 朱正和 蒋刚 傅依备 |
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| 作者单位： | [1]Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China [2]School of Mechanical Engineering ＆ Automation, Xihua University, Chengdu 610039, China [3]China Academy of Egngineering Physics, Mianyang 621900, China |
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| 基金项目： | Project supported by the National Natural Science Foundation of China (Grant No. 10676022). |
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| 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.
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| 关 键 词： | isotopic water molecules equilibrium geometry vibrational frequencies force constants dissociation energies |
| 收稿时间： | 2010-03-22 |
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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| Shi Shun-Ping,Zhang Quan,Zhang Li,Wang Rong,Zhu Zheng-He,Jiang Gang and Fu Yi-Bei. 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]. Chinese Physics B, 2011, 20(6): 63102-063102 |
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| Authors: | Shi Shun-Ping Zhang Quan Zhang Li Wang Rong Zhu Zheng-He Jiang Gang Fu Yi-Bei |
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| Affiliation: | Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;School of Mechanical Engineering & Automation, Xihua University, Chengdu 610039, China;Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;China Academy of Engineering Physics, Mianyang 621900, China |
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| 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. |
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| Keywords: | isotopic water molecules equilibrium geometry vibrational frequencies force constants dissociation energies |
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