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The Chemical Educator

ISSN: 1430-4171 (electronic version)

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Abstract Volume 13 Issue 6 (2008) pp 333-340

Simple Molecular Orbital Calculations for Diatomics: Oxygen and Carbon Monoxide

Shannon G. Lieb

Department of Chemistry, Butler University, Indianapolis, IN 46208,
Received February 5, 2008. Accepted July 14, 2008.

Published online: 1 December 2008

Abstract. Many Physical Chemistry texts have become encyclopedic, especially with regard to quantum mechanics and molecular structure. With limited time to cover topics that were considered graduate school topics twenty years ago, instructors are left with trying to choose between having the students hear the words covering a wide range of quantum chemistry (MP2, DFT, Hartree–Fock and a myriad of basis sets that accompany these methods) or delving more deeply into more simple and intuitive explanations of quantum chemistry calculations. The objective of this paper is to tie together simple hand calculations and chemically intuitive ideas to give a more fundamental appreciation of molecular orbitals and their explanation of bonding.

Key Words: In the Classroom; physical chemistry; quantum mechanics; molecular orbital theory; diatomics, Lewis structures; active learning

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Issue date: December 1, 2008

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