View
Publication Type
Journal Article
UWI Author(s)
Author, Analytic
Lahti, P. M.; Motyka, E. J.; Lancashire, Robert J.
Author Affiliation, Ana.
Department of Chemistry
Article Title
Interactive visualization of infrared spectral data: Synergy of computation, visualization and experiment for learning spectroscopy
Medium Designator
n/a
Connective Phrase
n/a
Journal Title
Journal of Chemical Education
Translated Title
n/a
Reprint Status
n/a
Date of Publication
2000
Volume ID
77
Issue ID
5
Page(s)
649-53
Language
n/a
Connective Phrase
n/a
Location/URL
n/a
ISSN
n/a
Notes
n/a
Abstract
A straightforward procedure is described to combine computation of molecular vibrational modes using commonly available molecular modeling programs with visualization of the modes using advanced features of the MDL Information Systems Inc. Chime World Wide Web browser plug-in. Minor editing of experimental spectra that are stored in the JCAMP-DX format allows linkage of IR spectral frequency ranges to Chime molecular display windows. The spectra and animation files can be combined by Hypertext Markup Language programming to allow interactive linkage between experimental spectra and computationally generated vibrational displays. Both the spectra and the molecular displays can be interactively manipulated to allow the user maximum control of the objects being viewed. This procedure should be very valuable not only for aiding students through visual linkage of spectra and various vibrational animations, but also by assisting them in learning the advantages and limitations of computational chemistry by comparison to experiment.....
read more