✦ LIBER ✦

Comparison of trajectory surface-hopping and Monte Carlo phase-space theory predissociation rate constants for N2O

✍ Scribed by David K. Sahm; Donald L. Thompson

Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 373 KB
Volume: 210
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(93)89120-7

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✦ Synopsis

We demonstrate that the Monte Carlo evaluation of a phase-space integral is a viable alternative to the more computationally expensive classical trajectory surface-hopping method for calculating unimolecular electronic predissociation rate constants. Rate constants for NzO( 'Z+ ) +N2( 'Z: ) +O('P) calculated by classical trajectory surface-hopping and Monte Carlo phase-space theory methods are compared for angular momentum resolved microcanonical distributions.