ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The dynamical behavior of simple nonrigid molecules still attracts much interest both from experimentalists and theoreticians. On the one hand, modern laser-spectroscopic techniques like SEP allow for the detection of highly excited vibrational-rotational states of a molecule, and advanced theoretical methods, on the other hand, are more and more able to calculate accurate potential energy surfaces and to simulate the intramolecular dynamics. The aim of the present article was to contribute to the understanding of the dynamical properties of simple floppy molecules by means of a comparative study of the two triatomics HCN and HO2. Continuing our earlier work, we start from an analysis of the potential energy surface topography, then we investigate the classical dynamical behavior and the localization of the quantum states. Several conclusions of probably more general validity are drawn. © 1994 John Wiley & Sons, Inc.
Additional Material:
11 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560520122
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