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

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, 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.