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  Home > JCE Print > Journal of Chemical Education > Issues > 2007  > April  >
Research: Science and Education
Advanced Chemistry Classroom and Laboratory
A Variational Monte Carlo Approach to Atomic Structure
Stephen L. Davis
Department of Chemistry and Biochemistry, George Mason University, Fairfax, VA 22030
Cover
April 2007
Vol. 84 No. 4
p. 711
Abstract
A simple version of the variational Monte Carlo method is applied to the electronic structure of atomic hydrogen, helium, lithium, and beryllium. For simplicity, the trial functions are taken as products of hydrogenic orbitals for which Z is treated as a variable parameter. The variationally optimized values of these parameters are interpreted as effective nuclear charges. These ab initio calculations are done using only spreadsheets that are straightforward enough for students to construct and use. The results are used to explicate several features of many electron atoms, including electron shielding in the ground state of helium, singlet–triplet splitting in the first excited state of helium, the difference in 2s and 2p penetration in lithium, and the trends in ionization energies for Be, Be+, and Be2+.
Supplement
The various spreadsheets used to obtain the results in this paper are available.
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Contents
  JCE2007p0711W.pdf
 
JCE2007p0711W.zip
Folder JCE2007p0711W containing JCE2007p0711W.doc and Supp list.doc (Microsoft Word) and 15 Microsoft Excel files.
More Information
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Citation
Davis, Stephen L. J. Chem. Educ. 2007, 84, 711.
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Keywords
Atomic Properties / Structure; Computer-Based Learning; Physical Chemistry; Quantum Chemistry; Upper-Division Undergraduate
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History
Created:
Last Updated:
3/6/2007
3/8/2007
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