The Chemical Educator
ISSN: 1430-4171 (electronic version)
Abstract Volume 17
(2012) pp 057-063
A Computational Approach to Walsh Correlation Diagrams for the Inorganic Chemistry Curriculum
William W. Kennerly,*,†,‡ Kyle B. Billings,‡ Andrew D. Geragotelis,‡ and Jodi L. O’Donnell‡
†Department of Chemistry, Skidmore College, Saratoga
Springs, NY 12866, email@example.com; ‡Department of Chemistry
and Biochemistry, Siena College, Loudonville, NY 12211
Published: 4 May 2012
Abstract. This article demonstrates how students can use quantum chemistry software to calculate correlation diagrams (also called Walsh diagrams) used to understand chemical bonding in the inorganic chemistry curriculum. Specifically, students can calculate how molecular orbital energetics change as dintrogen is stretched and as the bond angles of water and ammonia are distorted. The theoretical method B3LYP/6‑31G* is suitable for this purpose. Comparison to HF/6‑31G* results and correlation diagrams from the literature are made, to point out that computational methods and different authors disagree on some details.
Key Words: Computers in Chemistry; physical chemistry; quantum
(*) Corresponding author. (E-mail: firstname.lastname@example.org)
Supporting Materials:Detailed instructions for students to construct correlation diagrams of N2, H2O, and NH3 in Spartan 2008 are provided. Also provided are questions for students to answer during the exercise (90 KB).