JCE Online Journal of Chemical EducationDivision of Chemical Education, American Chemical SocietyAmerican Chemical Society
 | Subscriptions  | Software Orders  | Support  | Contributors  | Advertisers  | 

JCE Print
   Current Issue
 Previous Issues
 Supplements
 Search JCE Index

JCE Digital Library
   ChemInfo
 DigiDemos
 Featured Molecules
 LivTexts
 LrnCom
 QBank
 SymMath
 WebWare

JCE Software
   Latest Releases
 Software & Video
 Downloads
 Support

Only@JCE Online
   JCE Online Store
 JCE HS CLIC
 JCE Discussion Forums
   Biographical Snapshots
 ChemEd Resource Shelf
 Featured Molecules
 Hal's Picks
 Project Chemlab
 Reviewed WWW Sites
 "Web-Ed" Articles

About JCE
   Features
 Publications
 Operations
 Outreach
 Contact Us


  Home > JCE Print > Journal of Chemical Education > Issues > 1999  > October  >
In the Classroom
Quantum Chemistry without Wave Functions: Diffusion Monte Carlo Applied to H and H2+
Heather L. Cuthbert and Stuart M. Rothstein
Brock University, Department of Chemistry, St. Catherines, Ontario L2S 3A1, Canada
Cover
October 1999
Vol. 76 No. 10
p. 1378
Abstract
Although it is an exactly solvable problem, in a standard quantum chemistry course the quantum mechanical treatment of H2+ is usually done within the LCAO-MO approximation. Even allowing for variable orbital exponents in the wave function, the variational energy has a substantial error at the equilibrium bond distance. As a computer project associated with our basic third-year-level quantum chemistry course, students solve the hydrogen atom and H2+ problems by using the so-called diffusion Monte Carlo method, a computer simulation technique. In this paper we present the theory of diffusion Monte Carlo in an intuitive manner. For these simple systems, we describe the algorithm and show it to be sufficiently straightforward to make an attractive exercise. Prior knowledge of the form of the wave function is not required. The results will be in agreement with the exact energies. Programming skills needed to perform the simulation are minimal. For possible use by the instructor, we posted a copy of our computer codes (written in Fortran) on the Web.
Supplement
A copy of the diffusion Monte Carlo codes for the hydrogen atom, hydrogen molecule, and hydrogen molecular ion are provided.
*  Contents
*  Download
supp1378.zip
More Information
*  Citation
 Cuthbert, Heather L.; Rothstein, Stuart M. J. Chem. Educ. 1999 76 1378.
*  Keywords
 Quantum Chemistry; Hydrogen; Computer Assisted Instruction; Physical Chemistry; Computational Chemistry
*  History
 Created:
Last Updated:		 9/6/1999
1/25/2006
<< Previous Article Table of Contents Next Article >>
  Home > JCE Print > Journal of Chemical Education > Issues > 1999  > October  > Page 1378


Subscriptions
 Subscription Info
 Order Forms

JCE HS CLIC

Our Secondary School editors work hard to distill all the JCE materials to produce a fraction of particular interest to high school teachers. We call it CLIC.
 JCE HS CLIC

Contributions Welcome
JCE welcomes your submission
 Contributors' Corner

Advertisers
In recent years we have worked hard to better match our advertisers with our readers. When shopping for chemistry education materials, visit our advertisers' WWW sites first.
 Recent Advertisers

Be An Ambassador
Take JCE along on your outreach missions. Copies of the Journal, guest access to JCE Online, our publications catalog, and more are available for your participants.
 Outreach with JCE

Comments to
jceonline@chem.wisc.edu		 Copyright © Division of Chemical Education, Inc., American Chemical Society.
All rights reserved.