Calculation of the Energy of the Interelectron Interaction in Molecules in a Basis of Slater Functions

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, 2p x , 2p y , and 2p z atomic orbitals of the C atom and th...

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Bibliographic Details
Published in:Russian physics journal 2019-02, Vol.61 (10), p.1848-1854
Main Authors: Ahmadov, A. I., Pashaev, F. G., Bairamova, D. B., Gasanov, A. G.
Format: Article
Language:English
Subjects:
ATOMIC AND MOLECULAR PHYSICS
ATOMS
CARBON
Condensed Matter Physics
ELECTRON-ELECTRON INTERACTIONS
Electrons
FUNCTIONS
Hadrons
HARTREE-FOCK METHOD
Heavy Ions
HYDROGEN
INTERACTIONS
Lasers
Mathematical and Computational Physics
METHYL RADICALS
Molecular orbitals
MOLECULES
Nuclear Physics
Optical Devices
Optics
P STATES
Photonics
Physics
Physics and Astronomy
S STATES
Theoretical
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Summary: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, 2p x , 2p y , and 2p z 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.
ISSN:1064-8887
1573-9228
DOI:10.1007/s11182-019-01608-z