A phase-space approach to the T1→S0 radiationless decay in benzene: The effect of deuteration

N. Zamstein; S. Kallush; B. Segev

doi:10.1063/1.1998832

A phase-space approach to the T₁→S₀ radiationless decay in benzene: The effect of deuteration

N. Zamstein, S. Kallush, B. Segev

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

10 Scopus citations

Abstract

The influence of full deuteration on the T₁→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 tranistion rates even for relatively large molecules.

Original language	English
Article number	074304
Journal	Journal of Chemical Physics
Volume	123
Issue number	7
DOIs	https://doi.org/10.1063/1.1998832
State	Published - 1 Dec 2005

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.1998832

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title = "A phase-space approach to the T1→S0 radiationless decay in benzene: The effect of deuteration",

abstract = "The influence of full deuteration on the T1→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 tranistion rates even for relatively large molecules.",

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A phase-space approach to the T₁→S₀ radiationless decay in benzene: The effect of deuteration

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