A Computational Approach to Walsh Correlation Diagrams for the Inorganic Chemistry Curriculum
The Chemical Educator
Kennerly, W. W.; Billings, K. B.; Geragotelis, A. D.; O'Donnell, J. L., A computational approach to Walsh correlation diagrams for the inorganic chemistry curriculum. Chem. Educ. 2012, 17, 57-63.
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.
Computers in Chemistry, physical chemistry, quantum