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Exploring the Rayleigh-Ritz Variational Principle

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Emili Besalú and Josep Martí

Universitat de Girona, Institut de Química Computacional, Facultat de Ciencies, Campus de Montilivi, C/Albereda 3-5, 17071 Girona, Catalonia, SPAIN

J. Chem. Educ., 1998, 75 (1), p 105

DOI: 10.1021/ed075p105

Publication Date (Web): January 1, 1998

Section:

History, Education, and Documentation

Abstract

The particle-in-a-box (PIB) system is used as a simple example in order to illustrate the basis of the quantum variational principle. After the general exposition of the variational principle demonstration, a quadratic polynomial trial function is applied to the PIB hamiltonian and the different steps of the demonstration are followed and reproduced for this particular case.

Keywords (Audience):

Upper-Division Undergraduate

Keywords (Domain):

Physical Chemistry

Keywords (Subject):

Learning Theories

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This article has been cited by 1 ACS Journal articles (1 most recent appear below).

Variational Principle for a Particle in a Box
Juan I. Casaubon , Graham Doggett
Journal of Chemical Education2000 77 (9), 1221
- Variational Principle for a Particle in a Box
  Juan I. Casaubon , Graham Doggett
  Journal of Chemical Education2000 77 (9), 1221
  The particle-in-a-box problem is reexamined, using different model wave functions, to illustrate the use of the variational principle applied to the simplest solvable quantum mechanical problem. The scheme presented here provides a useful paradigm for the ...
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