电邮这篇文章 Potential Energy Surface of SF6
- 作者: Chizhmakova I.1,2, Nikitin A.1
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隶属关系:
- V.E. Zuev Institute of Atmospheric Optics, Siberian Branch, Russian Academy of Sciences
- Tomsk State University
- 期: 卷 32, 编号 6 (2019)
- 页面: 613-618
- 栏目: Spectroscopy of Ambient Medium
- URL: https://journals.rcsi.science/1024-8560/article/view/188939
- DOI: https://doi.org/10.1134/S1024856019060046
- ID: 188939
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详细
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.
作者简介
I. Chizhmakova
V.E. Zuev Institute of Atmospheric Optics, Siberian Branch, Russian Academy of Sciences; Tomsk State University
编辑信件的主要联系方式.
Email: yschizhmakova@gmail.com
俄罗斯联邦, Tomsk, 634055; Tomsk, 634050
A. Nikitin
V.E. Zuev Institute of Atmospheric Optics, Siberian Branch, Russian Academy of Sciences
编辑信件的主要联系方式.
Email: avn@iao.ru
俄罗斯联邦, Tomsk, 634055
