SymMath Application

H₂⁺ MO Bonding and AntiBonding Orbitals©

Robert Zschocher
Department of Chemistry
University of North Carolina Charlotte
Charlotte, NC 28223
United States

Fowler S. Bush
Department of Chemistry
University of North Carolina Charlotte
Charlotte, NC 28223
United States
mail to: sfbush@email.uncc.edu

Jordan C. Poler
Department of Chemistry
University of North Carolina Charlotte
Charlotte, NC 28223
United States

Abstract

In this document plots of the amplitude of the bonding and antibonding orbitals formed by the overlap of two hydrogen 1s orbitals are examined. The material is designed to be used by junior and senior undergraduate students in their first course in quantum chemistry. After using this document students should have gained familiarity with using functions to form linear combinations of atomic orbital as representations of molecular orbitals. Students should also be able to explain how variation in the distance between the hydrogen atoms affects the shape of the probability distribution for the molecular orbital and the energy of the molecule. The document combines a clear presentation of the topic with interspersed questions. There are ample opportunities for students to experiment with the material interactively as they work through the questions and develop an understanding of the concepts. This document was created by Robert Zschorcher in fulfillment of the Directed Undergraduate Research Course required for a BS in Chemistry.

Keywords

Audiences:	Upper-Division Undergraduate
Pedagogies:	Computer-Based Learning
Domains:	Physical Chemistry
Topics:	Mathematics / Symbolic Mathematics, MO Theory, Quantum Chemistry

Documents

File Name	Description	Software Type	Software Version
H2+MOCalc.mcd	Mathcad Computational Document	Mathcad
H2+MOCalc.nb	Mathematica Computational Document	Mathematica
H2+MOCalc.pdf	Read-Only Document

Comments to: Fowler Bush at esfbush@email.uncc.edu