Отправить статью по E-mail Potential Energy Surface of SF6
- Авторы: Chizhmakova I.S.1,2, Nikitin A.V.1
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Учреждения:
- V.E. Zuev Institute of Atmospheric Optics, Siberian Branch, Russian Academy of Sciences
- Tomsk State University
- Выпуск: Том 32, № 6 (2019)
- Страницы: 613-618
- Раздел: 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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Аннотация
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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Об авторах
I. Chizhmakova
V.E. Zuev Institute of Atmospheric Optics, Siberian Branch, Russian Academy of Sciences; Tomsk State University
Автор, ответственный за переписку.
Email: yschizhmakova@gmail.com
Россия, Tomsk, 634055; Tomsk, 634050
A. Nikitin
V.E. Zuev Institute of Atmospheric Optics, Siberian Branch, Russian Academy of Sciences
Автор, ответственный за переписку.
Email: avn@iao.ru
Россия, Tomsk, 634055
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