The stretching vibrational overtone spectra of PH3: Local mode vibrational analysis, dipole moment surfaces from density functional theory and band intensities

Sheng Gui He, Jing Jing Zheng, Shui Ming Hu, Hai Lin, Yun Ding, Xiang Huai Wang, Qing Shi Zhu

Research output: Contribution to journalArticle

28 Scopus citations

Abstract

The stretching vibrations and band intensities in PH3 molecules were studied. The Morse oscillator parameters in the anharmonically coupled anharmonic oscillator local mode model were determined by least-squares fitting. The density functional theory method was used to calculate the ab-initio three-dimensional stretching dipole moment surfaces. The absolute band intensities were obtained and compared with the experimental data. Result predicted the intensity abnormally at the second overtone by introducing some inter-bond coupling terms to the bond dipole model.

Original languageEnglish (US)
Pages (from-to)7018-7026
Number of pages9
JournalJournal of Chemical Physics
Volume114
Issue number16
DOIs
StatePublished - Apr 22 2001

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