Valence Bond Methods for Molecules in Solution

Abstract

This chapter describes the methodologies and applications of valence bond (VB) theory for molecules in solution, including VB method with effective fragment potential (VBPCM), VB method with effective fragment potential (VBEFP) and VB method with molecular mechanics (VB/MM). By adding a set of one-electron potentials from a solvation model to the ab initio VB electronic Hamiltonian, these methods are capable of investigating the chemical bonds and reaction mechanistic aspects in solution phase. Since these VB methods enable one to study the solvent effect on the individual VB structure as well as on the total VB wave function, the origin of chemical bonds and reaction mechanisms in solution can be well interpreted from the perspective of VB theory.