Calculation of spectroscopic parameters of two-tatomic molecules with open electron shell
The spectroscopic parameters of the BeH and CH molecules with an open electron shell in the basis of the Slater functions are calculated. An analytical expression is obtained for the total electron energy of molecules with an open electron shell. Using the Hartree-Fock-Roothaan method (HFR), the total electron energy of the BeH and CH molecules was calculated at seven values of the internuclear distance, including the equilibrium internuclear distance. A table of total energy values is constructed depending on the internuclear distance. The total energy of a diatomic molecule was approximated as a third-degree polynomial from. By applying the least squares method to this table of energy values, an analytical formula for the total energy was obtained, depending on the BeH and CH molecules. The analytical formula allowed us to calculate the spectroscopic parameters (harmonic oscillation frequency), (angormancy constant), (rotation constant) and (oscillation and rotation interaction constant).
Keywords
least-squares method,
determinant wave function,
Slater atomic orbitals,
total energy,
spectroscopic parameters,
метод наименьших квадратов,
детерминантная волновая функция,
слейтеровские атомные орбитали,
полная энергия,
спектроскопические параметрыAuthors
| Pashaev F.G. | Baku State University | faig.pasha55@gmail.com |
| Ahmadov A.I. | Baku State University | ahmadovazar@yahoo.com |
| Gasanov A.G. | Baku State University | gasanovarzuman@mail.ru |
| Bairamova D.B. | Baku State University | |
| Rahimzade S.G. | Baku State University | |
| Agayeva U.T. | Baku State University | ahaeva1976@mail.ru |
Всего: 6
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