Chapter 2. Applications of Matrix Algebra
Published Online: 2 OCT 2003
DOI: 10.1002/0471474908.ch2
Copyright © 2003 John Wiley & Sons, Inc.
Book Title
Computational Chemistry Using the PC, Third Edition
Additional Information
How to Cite
Rogers, D. W. (2003) Applications of Matrix Algebra, in Computational Chemistry Using the PC, Third Edition, John Wiley & Sons, Inc., Hoboken, NJ, USA. doi: 10.1002/0471474908.ch2
Publication History
- Published Online: 2 OCT 2003
- Published Print: 7 NOV 2003
ISBN Information
Print ISBN: 9780471428008
Online ISBN: 9780471474906
- Summary
- Chapter
Keywords:
- matrix;
- matrix algebra;
- rank;
- transformation;
- unitary matrix;
- simultaneous equations;
- secular determinant;
- diagonalization
Summary
The language of applied quantum chemistry, and hence a large part of computational chemistry, is matrix algebra. This chapter starts assuming no background by defining what a matrix is and develops the subject through eigenvalues, orthogonal and unitary matrices and transformations, matrix inversion, and matrix diagonalization. Matrix operations are illustrated by concrete examples from spectroscopy and bond enthalpy calculations.