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ERIC Number: EJ823783
Record Type: Journal
Publication Date: 2008-Dec
Pages: 6
Abstractor: As Provided
Reference Count: 21
ISBN: N/A
ISSN: ISSN-0021-9584
Orbital Exponent Optimization in Elementary VB Calculations of the Chemical Bond in the Ground State of Simple Molecular Systems
Magnasco, Valerio
Journal of Chemical Education, v85 n12 p1686-1691 Dec 2008
Orbital exponent optimization in the elementary ab-initio VB calculation of the ground states of H[subscript 2][superscript +], H[subscript 2], He[subscript 2][superscript +], He[subscript 2] 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 (H[subscript 2][superscript +]), 2-electron (H[subscript 2]), 3-electron (He[subscript 2][superscript +]) chemical bonds and an adequate description of the corresponding Pauli repulsion in He+He. (Contains 1 figure, 6 tables and 2 notes.)
Division of Chemical Education of the American Chemical Society. Subscription Department, P.O. Box 1267, Bellmawr, NJ 08099-1267. Tel: 800-691-9846; Tel: 856-931-5825; Fax: 856-931-4115; e-mail: jchemed@egpp.com; Web site: http://www.jce.divched.org
Publication Type: Journal Articles; Reports - Descriptive
Education Level: N/A
Audience: N/A
Language: English
Sponsor: N/A
Authoring Institution: N/A