The Computer Simulation of Oscillating Reactions

TCE

The Chemical Educator

ISSN: 1430-4171 (electronic version)

Table of Contents

Abstract Volume 1 Issue 4 (1996), S1430-4171(96)04051-4

The Computer Simulation of Oscillating Reactions

J.L. Yarger^,1* A. Chizmeshya,^{2 and} B. K. Yarger³

¹Department of Chemistry and Biochemistry, ²Material Research Group, ³Department of Information Technology, Arizona State University, Tempe, AZ 85287

Published online: 30 September1996

Abstract. The ability to animate molecular motion and interactively rotate the system in three-dimensional space is extremely helpful in communicating chemical concepts such as reactions and molecular vibrations. Here, we present a Java program and a chemical plug-in that allows the animation of molecules within popular world wide web browsers. To illustrate the usefulness of animation as a visualization aid, the molecular vibrations of (NSF)3 are simulated using a general atomic and molecular electronic structure system (GAMESS).

Key Words: Computers in Chemistry; Java; spectroscopy; visualization; animation; physical chemistry

(*) Corresponding author. (E-mail: yarger@pauli.cchem.berkeley.edu)

Article in PDF format (61 KB)

Supporting Materials:

14jya897.pdf (14 KB) 10.1007/s00897960051b
java_jy.zip (107 KB) 10.1007/s00897960051b