Phenomenological Theory of Cluster Orbitals and Electonic Structures of Molecules

摘要

A method for calculation of the energy structures of molecules is developed. The method is vbased on construction of a matrix of interactions gbetween the atoms in the molecules with allowance made for their symmetric arrangement in space. Matreices are parametrized by comparison of the matrix eigenvalues with the experimental values for reference molecules (methane, benzene, ammonia, water, etc.). Interaction matrices are given for molecules with different types of bonding. Eigenvalues of the molecular energy, eigenfunctions of all molecular orbitals, bond angles, atomic orgbital charges, etc. are determined. The dependence of the energy levels of MH_2 molecules (M=O, S, Se, and Te) on the interatomiic interaction parameter is given. The dependences of the molecular parameters on the nature of atom M are analyzed.