Title

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

Document Type

Article

Publication Date

2012

Keywords

Computers in Chemistry, physical chemistry, quantum

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.

Published In

The Chemical Educator

Volume

V17

Pages

57-63

DOI

10.1007/s00897122411a

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