Calculation of the Energy of the Interelectron Interaction in Molecules in a Basis of Slater Functions
- Авторы: Ahmadov A.I.1, Pashaev F.G.1, Bairamova D.B.1, Gasanov A.G.1
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Учреждения:
- Baku State University
- Выпуск: Том 61, № 10 (2019)
- Страницы: 1848-1854
- Раздел: Article
- URL: https://ogarev-online.ru/1064-8887/article/view/241067
- DOI: https://doi.org/10.1007/s11182-019-01608-z
- ID: 241067
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Аннотация
A calculation of the electron interaction energy for the CH molecule with an open electron shell is performed using a basis of Slater atomic orbitals. The molecular orbitals are represented in the form of a linear combination of the 1s, 2s, 2px, 2py, and 2pz atomic orbitals of the C atom and the 1s orbital of the H atom. As a result of solving the Hartree–Fock–Roothaan equation, numerical values of the coefficients in this linear combination have been found.
Об авторах
A. Ahmadov
Baku State University
Автор, ответственный за переписку.
Email: ahmadovazar@yahoo.com
Азербайджан, Baku
F. Pashaev
Baku State University
Email: ahmadovazar@yahoo.com
Азербайджан, Baku
D. Bairamova
Baku State University
Email: ahmadovazar@yahoo.com
Азербайджан, Baku
A. Gasanov
Baku State University
Email: ahmadovazar@yahoo.com
Азербайджан, Baku
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