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. An optimal grid 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.

中文翻译：

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SF 6的势能面

摘要

首次获得15维分析形式，并发现了处于基态电子状态的SF ₆分子的势能。构造了一个最佳的几何网格，考虑到分子的完全对称性，它确定了六阶势能面。使用cc-pVTZ基本设置的MP2方法，计算出四阶势能面。