Path integral calculation of quantum nonadiabatic rates in model condensed phase reactions

Journal of Physical Chemistry

Volumn 100, Issue 11, 1996, Pages 4430-4436

  Topaler, Maria ^a   Makri, Nancy ^a  

^a UNIVERSITY OF ILLINOIS AT URBANA CHAMPAIGN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000220632     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp951673k     Document Type: Article

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53. 36,37 to calculate the quantum reactive flux for several hundred vibrational periods. The results obtained seem to indicate that at least for the parameters chosen here the transmission coefficient for the resonant case keeps increasing until the friction is lowered to values for which populations begin to exhibit coherent oscillations and a rate constant no longer exists.