Calculation of Davydov Splitting of the First Triplet State in Pyrene

S. W. Harrison, C. R. Fischer, S. Arnold

Research output: Contribution to journalArticle

Abstract

The Davydov splitting of the first triplet state of crystalline pyrene has been calculated for three different molecular orbital π-electron wavefunctions. It is found that the contribution to the splitting from charge transfer states is an order of magnitude larger than that due to neutral exciton states. With an estimated value of 0.25±0.05 for the square of the (0, 0) vibrational overlap integral, the calculated Davydov splitting of the zero vibrational component of the first triplet state is between 1 and 2 cm -1. The Bu state is found to be primarily b polarized. These results compare favorably with the measured splitting of 2.4±0.6 cm-1 with the b polarized state at higher energy.

Original languageEnglish (US)
Pages (from-to)1102-1105
Number of pages4
JournalThe Journal of chemical physics
Volume57
Issue number3
StatePublished - 1972

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Molecular orbitals
pyrenes
Wave functions
atomic energy levels
Charge transfer
Crystalline materials
Electrons
molecular orbitals
charge transfer
excitons
pyrene
LDS 751
electrons
energy

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Calculation of Davydov Splitting of the First Triplet State in Pyrene. / Harrison, S. W.; Fischer, C. R.; Arnold, S.

In: The Journal of chemical physics, Vol. 57, No. 3, 1972, p. 1102-1105.

Research output: Contribution to journalArticle

Harrison, S. W. ; Fischer, C. R. ; Arnold, S. / Calculation of Davydov Splitting of the First Triplet State in Pyrene. In: The Journal of chemical physics. 1972 ; Vol. 57, No. 3. pp. 1102-1105.
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