A Computational Approach to Walsh Correlation Diagrams for the Inorganic Chemistry Curriculum

TCE

The Chemical Educator

ISSN: 1430-4171 (electronic version)

Table of Contents

Abstract Volume 17 (2012) pp 057-063
DOI 10.1007/s00897122411a

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, wkennerl@skidmore.edu; ‡Department of Chemistry and Biochemistry, Siena College, Loudonville, NY 12211
Received September 13, 2011. Accepted December 20, 2011.

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: wkennerl@skidmore.edu)

Article in PDF format (232 KB) HTML format

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).