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 #9573 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.
Vibration-rotation effects on the polarizabilities of CH_4 and CD_4 from an ab intio polarizability surface / W. T., Raynes; Lazzeretti, Paolo; R., Zanasi. - In: MOLECULAR PHYSICS. - ISSN 0026-8976. - STAMPA. - 64:(1988), pp. 1061-1071.
Vibration-rotation effects on the polarizabilities of CH_4 and CD_4 from an ab intio polarizability surface
LAZZERETTI, Paolo;
1988
Abstract
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 #9573 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.
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