NotesFAQContact Us
Collection
Advanced
Search Tips
50 Years of ERIC
50 Years of ERIC
The Education Resources Information Center (ERIC) is celebrating its 50th Birthday! First opened on May 15th, 1964 ERIC continues the long tradition of ongoing innovation and enhancement.

Learn more about the history of ERIC here. PDF icon

Back to results
Peer reviewed Peer reviewed
Direct linkDirect link
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
Identifiers: N/A