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Abstract
This paper describes a method for the application of the self-consistent reaction-field (SCRF) theory developed in a previous paper (Hoshi ., J. Chem. Phys. 87, 1987) 1107). The theory is combined with the CNDO and INDO molecular orbital methods. The solvent-induced changes in the Helmholtz free energy and in the dipole moments of solute molecules are calculated, and the results are compared with the corresponding ab initio data in the literature. Some approximations are introduced for the estimation of the electrostatic potential and its gradient, created by the charge distribution of a solute molecule. In order to take into account a contribution of the differential overlap between 2 s and 2 p atomic orbitals in first row atoms, point dipoles are placed at each atomic center. It is shown that with this approximation the CNDO and INDO calculations reproduce the reference data well. Finally, the characteristics of the present SCRF theory are discussed by comparison with another semi-empirical reaction-field model, called the “solvaton” model.
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