THE THEORETICAL SCALE METHOD AND AB-INITIO CALCULATION OF STRUCTURAL REORGANIZATION ENERGY FOR DIATOMIC HYDRIDES OF 1ST ROW ELEMENTS IN ELECTRON-TRANSFER PROCESS

Based on a simple model of reorganization phenomena and two exact pote ntial functions of diatomic molecules, viz., modified oscillator poten tial and Morse function, several new theoretical scale methods of stru ctural reorganization energy for diatomic hydrides HA (A = Be, B, C, N , O, F) in electron transfer processes are presented, and the structur al reorganization index (activated radius of the reduced molecule) is given. The ratio of this index to the equilibrium internuclear distanc e of stable molecular species before and after electron transfer gives information on the change in the molecular structural and chemical bo nd strength of those species in the electron transfer process. The par ameters involved in various scale formulae are determined via experime ntal spectroscopic data and ab initio MO calculations at the Hartree-F ock self-consistent field (HFSCF) level according to the perturbation method and the expanding Morse function. Results show that each of sev eral different methods very effectively improves the George-Griffith m odel, that the methods are comparable, and that the results of ab init io calculation of force constants f and g and the dissociation energy DE and of the structural reorganization of diatomic hydrides agree ver y well with the experimental results.