SCF and CAS SCF calculations have been carried out to determine the quadratic and some of the higher force constants of the methane molecule. The calculated SCF value of re is 1·08258 Aring which is very close to Gray and Robiette's experimental value of 1·0858 (±0·0010) Aring. Correlation contributions to most of the quadratic constants are significant and are largely recovered by the CAS SCF calculations. The thirty-three independent quartic symmetry co-ordinate force constants are given explicitly for the first time together with additional, dependent quartic constants and some of them calculated at the SCF level.
Calculations of the force field of the methane molecule / W. T., Raynes; Lazzeretti, Paolo; R., Zanasi; A. J., Sadlej; P. W., Fowler. - In: MOLECULAR PHYSICS. - ISSN 0026-8976. - STAMPA. - 60:(1987), pp. 509-525.
Calculations of the force field of the methane molecule
LAZZERETTI, Paolo;
1987
Abstract
SCF and CAS SCF calculations have been carried out to determine the quadratic and some of the higher force constants of the methane molecule. The calculated SCF value of re is 1·08258 Aring which is very close to Gray and Robiette's experimental value of 1·0858 (±0·0010) Aring. Correlation contributions to most of the quadratic constants are significant and are largely recovered by the CAS SCF calculations. The thirty-three independent quartic symmetry co-ordinate force constants are given explicitly for the first time together with additional, dependent quartic constants and some of them calculated at the SCF level.
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