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  Home > JCE Print > Journal of Chemical Education > Issues > 2008  > December  >
Research: Science and Education
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
Cover
December 2008
Vol. 85 No. 12
p. 1686
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.
Supplement
Origin of the quantum mechanical exchange-overlap density
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Citation
Magnasco, Valerio. J. Chem. Educ. 2008, 85, 1686.
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Keywords
Atomic Properties / Structure; Computational Chemistry; Computer-Based Learning; Covalent Bonding; Graduate Education / Research; Molecular Properties / Structure; Physical Chemistry; Quantum Chemistry; Second-Year Undergraduate; Textbooks / Reference Books; Theoretical Chemistry; Upper-Division Undergraduate; Valence Bond Theory
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History
Created:
Last Updated:
10/24/2008
11/7/2008
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