Quantum Chemistry: Basic Principles and Ab Initio Methods (Volume 1): Basic Principles and Ab Initio Methods

Author: Xu Guangxian
Publisher:
Publish Date: 1999-05-01
Features: This book is suitable for graduate students and senior undergraduate students in quantum chemistry and related fields as a textbook, as well as for reference by teachers and research and technical personnel. The book is published in three volumes. The first volume primarily introduces the fundamental principles of quantum mechanics, the necessary mathematical tools—matrices and group theory—as well as the exact solutions of the Schr?dinger equation for simple systems like free particles, particles in potentials, oscillators, and the hydrogen atom, preparing the necessary theoretical foundation for explaining the ab initio algorithms in quantum chemistry. The second volume mainly discusses the theory, methods, and applications of the ab initio calculation method for the electronic structures of multi-electron atoms and molecules. It includes topics such as quantum chemical integrals, the Roothaan-Hartree-Fock self-consistent field molecular orbital theory, configuration interaction and other electronic correlation energy calculations, and the applications of ab initio calculations. The third volume further delves into some specialized topics in quantum chemistry.