Мақаланы E-mail арқылы жіберу Potential Energy Surface of SF6
- Авторлар: Chizhmakova I.S.1,2, Nikitin A.V.1
-
Мекемелер:
- V.E. Zuev Institute of Atmospheric Optics, Siberian Branch, Russian Academy of Sciences
- Tomsk State University
- Шығарылым: Том 32, № 6 (2019)
- Беттер: 613-618
- Бөлім: Spectroscopy of Ambient Medium
- URL: https://journals.rcsi.science/1024-8560/article/view/188939
- DOI: https://doi.org/10.1134/S1024856019060046
- ID: 188939
Дәйексөз келтіру
Ашық рұқсат
Рұқсат берілді
Тек жазылушылар үшін
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.
Негізгі сөздер
Авторлар туралы
I. Chizhmakova
V.E. Zuev Institute of Atmospheric Optics, Siberian Branch, Russian Academy of Sciences; Tomsk State University
Хат алмасуға жауапты Автор.
Email: yschizhmakova@gmail.com
Ресей, Tomsk, 634055; Tomsk, 634050
A. Nikitin
V.E. Zuev Institute of Atmospheric Optics, Siberian Branch, Russian Academy of Sciences
Хат алмасуға жауапты Автор.
Email: avn@iao.ru
Ресей, Tomsk, 634055
Қосымша файлдар
