Valence Bond Methods: Theory and Applications

摘要: Valence bond theory is one of two commonly used methods in molecular quantum mechanics, the other orbital theory. This book focuses on first these methods, ab initio valence The split into parts. Part I gives simple examples two-electron calculations and necessary to extend larger systems. II a set case studies related molecule sets designed show nature description structure. It also highlights stability this varying basis sets. There are references CRUNCH computer program for structure which currently available public domain. will be primary interest researchers students working electronic computation chemistry chemical physics.