Potential Energy Surface of SF6

被引：2
|
作者：
Chizhmakova, I. S. [1 ,2 ]
Nikitin, A. V. [1 ]
机构：
[1] Russian Acad Sci, VE Zuev Inst Atmospher Opt, Siberian Branch, Tomsk 634055, Russia
[2] Tomsk State Univ, Tomsk 634050, Russia
来源：
ATMOSPHERIC AND OCEANIC OPTICS | 2019年 / 32卷 / 06期
基金：
俄罗斯科学基金会;
关键词：
potential energy surface; SF6; octahedral group; FORCE-CONSTANTS;
D O I：
10.1134/S1024856019060046
中图分类号：
O43 [光学];
学科分类号：
070207 ; 0803 ;
摘要：
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.
引用
收藏
页码：613 / 618
页数：6
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