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 language | English (US) |
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Pages (from-to) | 7018-7026 |
Number of pages | 9 |
Journal | Journal of Chemical Physics |
Volume | 114 |
Issue number | 16 |
DOIs | |
State | Published - Apr 22 2001 |