Three-dimensional  ab initio dipole moment surfaces and stretching vibrational band intensities of the XH3 molecules

doi:10.1088/1009-1963/14/10/006

中国物理B ›› 2005, Vol. 14 ›› Issue (10): 1946-1953.doi: 10.1088/1009-1963/14/10/006

Three-dimensional ab initio dipole moment surfaces and stretching vibrational band intensities of the XH₃ molecules

刘安雯, 胡水明, 丁昀, 朱清时

Hefei National Laboratory for Physical Sciences at Microscale,Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, China

收稿日期:2005-03-10 修回日期:2005-05-08 出版日期:2005-10-20 发布日期:2005-10-20
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos 20103007 and 20473079).

Three-dimensional ab initio dipole moment surfaces and stretching vibrational band intensities of the XH₃ molecules

Liu An-Wen (刘安雯), Hu Shui-Ming (胡水明), Ding Yun (丁昀), Zhu Qing-Shi (朱清时)

Hefei National Laboratory for Physical Sciences at Microscale,Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, China

Received:2005-03-10 Revised:2005-05-08 Online:2005-10-20 Published:2005-10-20
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos 20103007 and 20473079).

摘要/Abstract

摘要： Stretching vibrational band intensities of XH₃ (X=N, Sb) molecules are investigated employing three-dimensional dipole moment surfaces combined with the local mode Hamiltonian model.The dipole moment surfaces of NH₃ and SbH₃ are calculated with the density functional theory and at the correlated MP2 level,respectively. The calculated band intensities are in good agreement with the available experimental data. The contribution to the band intensities from the different terms in the polynomial expansion of the dipole moments of four group V hydrides (NH₃, PH₃,AsH₃ and SbH₃) are discussed. It is concluded that the breakdown of the bond dipole approximation must be considered. The intensity “borrowing” effect due to the wave function mixing among the stretching vibrational states is found to be less significant for the molecules that reach the local mode limit.

关键词: overtone, dipole moment, infrared band intensity, local mode

Abstract: Stretching vibrational band intensities of XH₃ (X=N, Sb) molecules are investigated employing three-dimensional dipole moment surfaces combined with the local mode Hamiltonian model.The dipole moment surfaces of NH₃ and SbH₃ are calculated with the density functional theory and at the correlated MP2 level,respectively. The calculated band intensities are in good agreement with the available experimental data. The contribution to the band intensities from the different terms in the polynomial expansion of the dipole moments of four group V hydrides (NH₃, PH₃,AsH₃ and SbH₃) are discussed. It is concluded that the breakdown of the bond dipole approximation must be considered. The intensity “borrowing” effect due to the wave function mixing among the stretching vibrational states is found to be less significant for the molecules that reach the local mode limit.

Key words: overtone, dipole moment, infrared band intensity, local mode

中图分类号: (Ab initio calculations)

31.15.A-

33.15.Kr (Electric and magnetic moments (and derivatives), polarizability, and magnetic susceptibility) 31.15.xp (Perturbation theory) 33.20.Tp (Vibrational analysis) 33.70.Fd (Absolute and relative line and band intensities)

刘安雯, 胡水明, 丁昀, 朱清时. Three-dimensional ab initio dipole moment surfaces and stretching vibrational band intensities of the XH₃ molecules[J]. 中国物理B, 2005, 14(10): 1946-1953.

Liu An-Wen (刘安雯), Hu Shui-Ming (胡水明), Ding Yun (丁昀), Zhu Qing-Shi (朱清时). Three-dimensional ab initio dipole moment surfaces and stretching vibrational band intensities of the XH₃ molecules[J]. Chinese Physics, 2005, 14(10): 1946-1953.

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Three-dimensional ab initio dipole moment surfaces and stretching vibrational band intensities of the XH₃ molecules

Three-dimensional ab initio dipole moment surfaces and stretching vibrational band intensities of the XH₃ molecules

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