Atomic Variational Calculations: Hydrogen to Boron

TCE

The Chemical Educator

ISSN: 1430-4171 (electronic version)

Table of Contents

Abstract Volume 4 Issue 2 (1999) pp 40-43

Atomic Variational Calculations: Hydrogen to Boron

Frank Rioux

Department of Chemistry, St. John’s University, College of St. Benedict, St. Joseph, MN 56374

Published online: 2 April 1999

Abstract. Relatively simple quantum mechanical calculations are described for atoms and ions up to boron. The calculations employ scaled hydrogenic orbitals and can be completed with or without the aid of a computer. Given the simplicity of the trial wave functions the agreement with experiment is satisfactory.

Key Words: In the Classroom; physical chemistry; quantum chemistry; computational chemistry; theoretical chemistry

(*) Corresponding author. (E-mail: frioux@csbsju.edu)

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WinZip file containing Adobe Acrobat PDF files of Appendices B-D (67 KB) 10.1007/s00897990292b

WinZip file containing MathCad files of Appendices B-D (6 KB) 10.1007/s00897990292c