| Original Articles |
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Nonlinearity of the Dipole Moment Surface and Intensities Anomaly of CHCl3 |
| LIN Hai;YUAN Lan-Feng;WANG Dong;ZHU Qing-Shi |
| Open Laboratory of Bond Selective Chemistry, and the Institute for Advanced Studies,
University of Science and Technology of China, Hefei 230026
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| Cite this article: |
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LIN Hai, YUAN Lan-Feng, WANG Dong et al 2000 Chin. Phys. Lett. 17 13-15 |
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Abstract Relative absorption intensities of the Fermi resonance polyads of isolated C-H chromophore for the CHCI3 molecule are calculated by one-dimensional dipole moment surface which had been obtained by the ab initio density functional method B3PW91 with 6-311++G(3df, 2pd) basis set, and agree very well with the experimental results. It is shown that the nonlinearity of the dipole moment surface in the vicinity of the equilibrium configuration is responsible for the intensities anomaly, i.e. the unusual strong intensities of the second Fermi resonance polyad.
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| Keywords:
33.20.Ea
33.20.Tp
33.70.Fd
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Published: 01 January 2000
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| PACS: |
33.20.Ea
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(Infrared spectra)
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33.20.Tp
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(Vibrational analysis)
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33.70.Fd
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(Absolute and relative line and band intensities)
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