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Details van artikel 14 van 16 gevonden artikelen
| Titel: |
Vibration-rotation effects on the polarizabilities of CH4 and CD4 calculated from an ab initio polarizability surface |
| Auteur: |
Raynes, W. T. Lazzeretti, P. Zanasi, R. |
| Verschenen in: |
Molecular physics |
| Paginering: | Jaargang 64 (1988) nr. 6 pagina's 1061-1071 |
| Jaar: |
1988-08-20 |
| Inhoud: |
A polarizability surface has been calculated for the methane molecule using a Hartree-Fock wavefunction. Coefficients of the surface are given to second order in terms of both symmetry coordinates and internal coordinates. The polarizability is sensitive to bond stretching and angle bending. The effects of nuclear motion on the polarizabilitles of 12CH4 and 12CD4 have been calculated from the coefficients of the surface. Some of the second order coefficients are found to be significant in contributing to the nuclear motion corrections. The ν3 mode is the dominant contributor to the corrections. The temperature dependences of the mean molecular polarizabilities of 12CH4 and 12CD4 are also calculated. The results suggest that modern methods of measurement could distinguish between the isotopomers CH4-nDn(n=0-4) thereby enabling an experimental surface to be obtained. |
| Uitgever: |
Taylor & Francis |
| Bronbestand: |
Elektronische Wetenschappelijke Tijdschriften |
Details van artikel 14 van 16 gevonden artikelen
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