Mathematics for Quantum Chemistry

This concise volume offers undergraduate students of chemistry an introduction to the mathematical formalism encountered in problems of molecular structure and motion. The author presents only two main topics from mathematics and two from physics: the calculus of orthogonal functions and the algebra of vector spaces from mathematics; and from physics, the Lagrangian and Hamiltonian formulation of classical mechanics and its applications to molecular motion.The chosen topics possess particular relevance to modern quantum chemistry, especially in regard to the application of quantum mechanics to molecular spectroscopy. Mathematics for Quantum Chemistry develops the foundations for a physical and mathematical background in quantum chemistry in general, and for molecular spectroscopy in particular. It assumes a knowledge of calculus through partial derivatives and multiple integration, a year of physics, and chemistry through a year of physical chemistry.

Preface1. Introduction2. Orthogonal Functions3. Linear Algebra4. Classical Mechanics5. ConclusionAppendixProblemsAnswersIndex