Enviar artigo por via de e-mail Potential Energy Surface of SF6
- Autores: Chizhmakova I.S.1,2, Nikitin A.V.1
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Afiliações:
- V.E. Zuev Institute of Atmospheric Optics, Siberian Branch, Russian Academy of Sciences
- Tomsk State University
- Edição: Volume 32, Nº 6 (2019)
- Páginas: 613-618
- Seção: 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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Resumo
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.
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Sobre autores
I. Chizhmakova
V.E. Zuev Institute of Atmospheric Optics, Siberian Branch, Russian Academy of Sciences; Tomsk State University
Autor responsável pela correspondência
Email: yschizhmakova@gmail.com
Rússia, Tomsk, 634055; Tomsk, 634050
A. Nikitin
V.E. Zuev Institute of Atmospheric Optics, Siberian Branch, Russian Academy of Sciences
Autor responsável pela correspondência
Email: avn@iao.ru
Rússia, Tomsk, 634055
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