A phase-space approach to the T1 right arrow-wavy S0 radiationless decay in benzene: the effect of deuteration.
The influence of full deuteration on the T1 right arrow-wavy S0 intersystem crossing in benzene is studied by a phase space approach. A full treatment of all the vibrational modes in the molecule leads to a ratio of the rate between the two isotopomers which is very close to the experimental value. Several aspects of the results are compared to previous estimates, and the effects of anharmonicity on the rates and accepting modes are examined. This first successful application of the method to a real physical system encourages the possibility of establishing a routine procedure for simple calculations of transition rates even for relatively large molecules.
Zamstein
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N
Department of Chemistry, Ben-Gurion University of the Negev, P.O. Box 653, Beer-Sheva, 84105 Israel.
Kallush
S
S
Segev
B
B