Chemistry Computer Animations

Harold W. Schranz has generated a series of animations for a quantum and classical study of the nonlinear resonance between the symmetric bend and torsion modes in an ABBA type molecule (a model of dimethyl peroxide).

2:1 harmonic symmetric bend : harmonic torsion model of CH3OOCH3
quantum wavepacket dynamics (MPEG, 3952K) | classical trajectory dynamics (MPEG, 984K)

4:1 harmonic symmetric bend : harmonic torsion model of CH3OOCH3
quantum wavepacket dynamics (MPEG, 2908K) | classical trajectory dynamics (MPEG, 908K)

The calculations used an allocation of time on the Fujitsu VP-2200 of the Australian National University Supercomputer Facility (ANUSF) on which the sequences of data for the quantum wavepacket and classical trajectory computer animations were generated. The computer animations were created from the raw data with the able assistance of Roger Edberg of the ANUSF, using AVS version 5 on an SGI Onyx and a DEC 5000/240 platform.

See also some further sample visualizations courtesy of the VizLab at the ANUSF.

[ANU | Research School of Chemistry | Department of Chemistry | Local Home]

Last revised Friday 15 May 1998 EST - Harold W. Schranz Email: Harold.Schranz@anu.edu.au