The quantum theory, calculation method and properties of the electro-optical parameters of some polyatomic organic compounds

Abstract

The possibility of a rigorous definition of the bond dipole-moment concept with the molecular dipole moment represented as a vector sum of the separate components is discussed. The physical sense of the dipole moments of end and inner bonds in branched molecules and bonds in rings is analysed. The properties of the electro-optical parameters, e.g. locality, transferability, of utmost importance are based on the quantum calculations of bond dipole moments and their derivatives with respect to the nuclei vibration coordinates. The possibility of using quantum calculations of the electro-optical parameters as a zero approximation in the theory of polyatomic molecule vibration band intensities and the subsequent elucidation of the inverse problems are demonstrated.