Aec Computing and Applied Mathematics Center: Aec Research and Development Report (Classic Reprint) - Hardcover

James W. Cooley

Hardcover

ISBN 10: 0483334464 ISBN 13: 9780483334465

Publisher: Forgotten Books, 2018

Synopsis

Exploration of computational methods for diatomic molecules and their practical uses

This report describes computer‑based techniques to predict molecular structure, spectra, and properties from quantum mechanics. It shows how modern computing enables accurate calculations of electronic states, vibrational energies, and internuclear potentials for simple molecules.

Designed for researchers and students, the work combines theory with concrete numerical methods. It covers solving the electronic wave equation, evaluating molecular integrals, and handling the radial Schrödinger equation with improved accuracy and convergence. The approach aims to connect abstract equations with results that can be compared directly to experiment.

• How to build trial wave functions and optimize parameters for diatomic systems
• Techniques for evaluating multi-electron integrals and molecular constants
• Numerical methods for solving the radial Schrödinger equation and obtaining vibrational levels
• Practical considerations for applying Born–Oppenheimer and related approximations

Ideal for readers of advanced quantum chemistry and computational physics, especially those interested in diatomic molecules and their spectra.

Edition details

• Publisher: Forgotten Books
• Publication date: 2018
• Language: English
• ISBN 10: 0483334464
• ISBN 13: 9780483334465
• Binding: Hardcover
• Number of pages: 169