A Variational Monte Carlo Approach to Atomic Structure

Stephen L. Davis
Department of Chemistry and Biochemistry, George Mason University, Fairfax, VA 22030
J. Chem. Educ., 2007, 84 (4), p 711
DOI: 10.1021/ed084p711
Publication Date (Web): April 1, 2007

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+.

Keywords (Audience):

Upper-Division Undergraduate

Keywords (Domain):

Physical Chemistry

Keywords (Feature):

Advanced Chemistry Classroom and Laboratory

Keywords (Pedagogy):

Computer-Based Learning

Keywords (Subject):

Atomic Properties / Structure
View: Hi-Res PDF | PDF w/ Links

Tools

SciFinder Links

SciFinder subscribers: Click to sign in | Not a SciFinder subscriber? Learn more at www.cas.org

Explore by:

History

  • Received: August 03, 2009

Recommend & Share

  • Share on ACS NetworkACS Network
  • Add to FacebookFacebook
  • Tweet ThisTweet This
  • Add to CiteULikeCiteULike
  • Add to NewsvineNewsvine
  • Digg ThisDigg This
  • Add to DeliciousDelicious

Related Content