A VALENCE BOND APPROACH BASED ON LEWIS STRUCTURES

Abstract

In this paper, a valence bond method based on Lewis structures, called LVB, is presented. The method uses a Slater determinant expansion of doubly occupied orbitals for describing a Lewis structure, where two orbital sets, semi-localized orbitals, called bond orbitals, and localized hybrid atomic orbitals (HAOs), are employed. The levels of LVB method are fashioned as LVBS, LVBSD, etc. LVBS involves only the single bond orbital replacements with HAOs, while LVBSD involves also double replacements, and so on. Tests of three examples, methane, methylene, and benzene, show that the LVB method at both of LVBS and LVBSD levels gives results that match those of the VBSCF method very well, even though the form of LVB wave function is much compact.