Chapter 3. Curve Fitting

  1. Donald W. Rogers

Published Online: 2 OCT 2003

DOI: 10.1002/0471474908.ch3

Book Title

Computational Chemistry Using the PC, Third Edition

Computational Chemistry Using the PC, Third Edition

Additional Information

How to Cite

Rogers, D. W. (2003) Curve Fitting, in Computational Chemistry Using the PC, Third Edition, John Wiley & Sons, Inc., Hoboken, NJ, USA. doi: 10.1002/0471474908.ch3

Author Information

  1. Greenwich Village, NY, USA

Publication History

  1. Published Online: 2 OCT 2003
  2. Published Print: 7 NOV 2003

ISBN Information

Print ISBN: 9780471428008

Online ISBN: 9780471474906

SEARCH

CHAPTER TOOLS

Get PDF (223K)

Keywords:

  • curve fitting;
  • least squares;
  • linear;
  • nonlinear;
  • multivariate regression;
  • minimization parameter;
  • optimization;
  • normal equations;
  • error analysis;
  • spectrophotometry;
  • bond energy

Summary

Most computational iterative techniques involve some form of optimization, i. e., finding an equation or a set of equations, simple or complicated, that is in optimal agreement with some (usually experimental) criterion or criteria. When this is done, the resulting equation contains a set of optimized parameters expressing the mathematical behavior and the quality of fit to the selected criteria. This chapter examines some of the fundamental principles of univariate and multivariate curve fitting with examples from elementary quantum chemistry, atomic ionization, solution chemistry, and molecular energetics.

Get PDF (223K)