Enriching Quantum Chemistry with Mathcad (Program for Mac OS-Compatible Computers: J. Chem. Educ. Software Vol. 9C, No. 1)

Frank Rioux
Department of Chemistry, Saint John’s University, Collegeville, MN 56321
J. Chem. Educ., 1997, 74 (8), p 1016
DOI: 10.1021/ed074p1016
Publication Date (Web): August 1, 1997

Abstract

Enriching Quantum Chemistry with Mathcad (for Macintosh) includes Mathcad documents in the following areas:

Routine problem solving and units management

Linear, nonlinear, and polynomial regression analysis

Numerical solutions for Schrödinger’s equation

The variational method

Huckel molecular orbital theory

Semi-empirical MO calculation on hydrogen fluoride

A really simple SCF calculation

Spectroscopic transitions for an electron in a 1-D box

Finding roots

Full Text Article

Keywords (Audience):

Upper-Division Undergraduate

Keywords (Domain):

Physical Chemistry

Keywords (Feature):

JCE Software

Keywords (Pedagogy):

Computer-Based Learning

Keywords (Subject):

Quantum Chemistry

Tools

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History

  • Received: August 03, 2009

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