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The Chemical Educator

ISSN: 1430-4171 (electronic version)

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Abstract Volume 8 Issue 6 (2003) pp 378-382

Exploring Atomic and Molecular Orbital in Freshman Chemistry using Computational Chemistry

Jo Conceicao* and Jonathan T. Koscinski

Division of Natural Sciences, St. Gregory's University, Shawnee, OK, 74804,
Received May 25, 2003. Accepted July 18, 2003.

Published online: 26 September 2003

Abstract. Problems commonly encountered by students grappling with the concept of orbitals (e.g., visualization of spatial properties, associating energy levels with orbitals, and the origins of an orbital) are addressed in two interactive, hands-on computational chemistry experiments using the HyperChem software program. Atomic orbitals are generated and various properties explored using the features of the software. Orbitals in chemical bonding are studied in a second experiment using H2 and “Ne2” as examples.

Key Words:  Computers in Chemistry; general chemistry; computational chemistry

(*) Corresponding author. (E-mail:

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Issue date: xDecember 1, 2003

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