Potential energy surface of SF6
I.S. Chizhmakova1,2, A.V. Nikitin1
1V.E. Zuev Institute of Atmospheric Optics of Siberian Branch of the Russian Academy of Science, Tomsk, Russia
2National Research Tomsk State University, Tomsk, Russia
Keywords: поверхность потенциальной энергии, SF, октаэдрическая группа, potential energy surface, ocatahedral group
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.
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