Evaluation of Intermolecular Charge Transfer Integral by Molecular Overlap Calculation

Abstract

Charge transfer molecular complexes are classified into four groups according to their electronic and crystalline structures. The physical characteristics of these crystals are considered from an unified viewpoint of transfer integral. The magnitude of the integral is estimated by calculating molecular overlap integral with Mulliken's approximation. The calculated values are compared with the experimental values, which are determined for various crystals by different technique.