Processes) An investigation of electron-transfer was made on photoelec. conversion simulating system, C6H7N + C6H8N+, by using electrostatic potential approach based on ab initio calcns. Characteristics of intermol. barriers tunnelled through by electrons, is determine according to distribution of electrostatic potential in intermol. region, which is first given using SCF-MO wave functions. Electronic penetration probability and penetration relaxation time at various intermol. sepns. are presented. Substituting groups' effect on barrier height is also discussed. Typical kinetic parameters are: penetration probability P = 2.94 ?10-4, and relaxation time t = 3.4 ?10-10 s, at an intermol. separation d = 0.35 nm. In this case, theor. allowed photoelec. current produced by one membrane of multilayer modeling mols. with an intersection of 10 ?1 mm2, would be 0.28 A.

Key words: PHOTOCURRENT, SIMULATION, AB INITIO CALCULATION, POTENTIAL BARRIER, ELECTROSTATIC POTENTIAL, PHOTOELECTRICAL CONVERSION, KINETICS PARAMETER