Chapter 1. Quantum Mechanics for Organic Chemistry
Published Online: 7 DEC 2006
DOI: 10.1002/9780470148136.ch1
Copyright © 2007 John Wiley & Sons, Inc.
Book Title
Computational Organic Chemistry
Additional Information
How to Cite
Bachrach, S. M. (2006) Quantum Mechanics for Organic Chemistry, in Computational Organic Chemistry, John Wiley & Sons, Inc., Hoboken, NJ, USA. doi: 10.1002/9780470148136.ch1
Publication History
- Published Online: 7 DEC 2006
- Published Print: 29 JUN 2007
ISBN Information
Print ISBN: 9780471713425
Online ISBN: 9780470148136
- Summary
- Chapter
Keywords:
- quantum mechanics in organic chemistry;
- variational principle;
- electron correlation - post-Hartree–Fock methods
Summary
This chapter contains sections titled:
Approximations to the Schrödinger Equation: The Hartree–Fock Method
Electron Correlation: Post-Hartree–Fock Methods
Density Functional Theory (DFT)
Geometry Optimization
Population Analysis
Computed Spectral Properties
References