Absolute local mode vibrational band intensities of AsH3

Jing Jing Zheng; Sheng Gui He; Yun Ding; Lu Yuan Hao; Xiang Huai Wang; Shui Ming Hu; Qing Shi Zhu

doi:10.1016/S0009-2614(02)00008-8

Absolute local mode vibrational band intensities of AsH₃

Jing Jing Zheng, Sheng Gui He, Yun Ding, Lu Yuan Hao, Xiang Huai Wang, Shui Ming Hu, Qing Shi Zhu

Chemistry (Twin Cities)

Research output: Contribution to journal › Article › peer-review

2 Scopus citations

Abstract

The local mode vibrational absolute band intensities of AsH₃ molecule were studied experimentally and theoretically. The stretching vibrational band intensities of AsH₃ were derived from the infrared spectra recorded by a Bruker IFS 120 HR Fourier transform spectrometer. A three-dimensional As-H stretching dipole moment surface (DMS) was calculated by the density functional theory method. The DMS was used to calculate the absolute band intensities, which agreed well with the observed values. The inter-bond coupling terms in the DMS expansion are found to be essential in reproducing overtone and combination band intensities in the high-energy regions.

Original language	English (US)
Pages (from-to)	435-440
Number of pages	6
Journal	Chemical Physics Letters
Volume	352
Issue number	5-6
DOIs	https://doi.org/10.1016/S0009-2614(02)00008-8
State	Published - Feb 6 2002

Bibliographical note

Funding Information:
This work was jointly supported by the National Project for the Development of Key Fundamental Sciences in China, by the National Natural Science Foundation of China and by the Foundation of the Chinese Academy of Science.

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title = "Absolute local mode vibrational band intensities of AsH3",

abstract = "The local mode vibrational absolute band intensities of AsH3 molecule were studied experimentally and theoretically. The stretching vibrational band intensities of AsH3 were derived from the infrared spectra recorded by a Bruker IFS 120 HR Fourier transform spectrometer. A three-dimensional As-H stretching dipole moment surface (DMS) was calculated by the density functional theory method. The DMS was used to calculate the absolute band intensities, which agreed well with the observed values. The inter-bond coupling terms in the DMS expansion are found to be essential in reproducing overtone and combination band intensities in the high-energy regions.",

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AU - Zheng, Jing Jing

AU - He, Sheng Gui

AU - Ding, Yun

AU - Hao, Lu Yuan

AU - Wang, Xiang Huai

AU - Hu, Shui Ming

AU - Zhu, Qing Shi

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