Optika Atmosfery i Okeana Journal

Vol. 32, issue 07, article # 1

Chizhmakova I. S., Nikitin A. V. Potential energy surface of SF₆. // Optika Atmosfery i Okeana. 2019. V. 32. No. 07. P. 511–515. DOI: 10.15372/AOO20190701 [in Russian].
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Abstract:

For the first time, a 15-dimensional analytical form was obtained and the potential energy of the SF₆ molecule in the ground electronic state was found ab initio. An optimal mesh of geometries was constructed, which, taking into account the full symmetry of the molecule, unambiguously determines the potential energy surface of the sixth order. Using the MP2 method with the cc-pVTZ base set, the potential energy surface of the fourth order was calculated.

Keywords:

potential energy surface, SF6, ocatahedral group

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