Computer Algebra Systems in Physical Chemistry

TCE

The Chemical Educator

ISSN: 1430-4171 (electronic version)

Table of Contents

Abstract Volume 1 Issue 1 (1996), S1430-4171(96)01011-4

Computer Algebra Systems in Physical Chemistry

Mervin P. Hanson

Humboldt State University, Arcata, CA 95521, USA

Published online: 25 March 1996

Abstract. It is argued that a computer algebra system should replace the FORTRAN-like languages in the undergraduate and graduate programs in chemistry. To support the argument, example applications from physical chemistry are used to display the symbolic, numerical, and graphical capabilities of one such system. The code for the more complex applications is given in an appendix.

Key Words: Computers in Chemistry; computer algebra systems, CAS; animation; atom diatom collision trajectories; Schrödinger equation; Mathematica; computation

(*) Corresponding author. (E-mail: HansonM@Axe.Humboldt.Edu)

Article in HTML format (199 KB)

Supporting Materials:

anim1cp.mov (18 KB) 10.1007/s00897960011b; anim2cp.mov (26 KB) 10.1007/s00897960011c; anim3cp.mov (192 KB) 10.1007/s00897960011d; anim4cp.mov (67 KB) 10.1007/s00897960011e; anim5cp.mov (127 KB) 10.1007/s00897960011f; casappx.ma (16 KB) 10.1007/s00897960011g