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Isothermal elastic constants for argon. theory and Monte Carlo calculations

โœ Scribed by D.R. Squire; A.C. Holt; W.G. Hoover


Publisher
Elsevier Science
Year
1969
Weight
603 KB
Volume
42
Category
Article
ISSN
0031-8914

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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) c