Orbital Exponent Optimization in Elementary VB Calculations of the Chemical Bond in the Ground State of Simple Molecular Systems

Valerio Magnasco
Dipartimento di Chimica e Chimica Industriale dell''Università, 16146 Genova, Italy
J. Chem. Educ., 2008, 85 (12), p 1686
DOI: 10.1021/ed085p1686
Publication Date (Web): December 1, 2008
History, Education, and Documentation

Abstract

Orbital exponent optimization in the elementary ab-initio VB calculation of the ground states of H2+, H2, He2+, He2 gives a fair description of the exchange-overlap component of the interatomic interaction that is important in the bond region. Correct bond lengths and about 85% of the experimental bond energies are obtained, giving a satisfactory first account of 1-electron (H2+), 2-electron (H2), 3-electron (He2+) chemical bonds and an adequate description of the corresponding Pauli repulsion in He+He.

Keywords (Audience):

Graduate Education / Research

Keywords (Domain):

Physical Chemistry

Keywords (Pedagogy):

Computer-Based Learning

Keywords (Subject):

Atomic Properties / Structure
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History

  • Received: August 03, 2009

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