Phenomenological Theory of Cluster Orbitals and Electronic Structures of Molecules
Tóm tắt
A method for calculation of the energy structures of molecules is developed. The method is based on construction of a matrix of interactions between the atoms in the molecules with allowance made for their symmetric arrangement in space. Matrices 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 orbital charges, etc. are determined. The dependence of the energy levels of MH2 molecules (M = O, S, Se, and Te) on the interatomic interaction parameter is given. The dependences of the molecular parameters on the nature of atom M are analyzed.
Tài liệu tham khảo
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