Calculation of Davydov Splitting of the First Triplet State in Pyrene

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

doi:10.1063/1.1678364

Calculation of Davydov Splitting of the First Triplet State in Pyrene

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

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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 B_u 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 language	English (US)
Pages (from-to)	1102-1105
Number of pages	4
Journal	The Journal of Chemical Physics
Volume	57
Issue number	3
DOIs	https://doi.org/10.1063/1.1678364
State	Published - 1972

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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title = "Calculation of Davydov Splitting of the First Triplet State in Pyrene",

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.",

author = "Harrison, {S. W.} and Fischer, {C. R.} and S. Arnold",

year = "1972",

doi = "10.1063/1.1678364",

language = "English (US)",

volume = "57",

pages = "1102--1105",

journal = "The Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics Publising LLC",

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T1 - Calculation of Davydov Splitting of the First Triplet State in Pyrene

AU - Harrison, S. W.

AU - Fischer, C. R.

AU - Arnold, S.

PY - 1972

Y1 - 1972

N2 - 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.

AB - 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.

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Calculation of Davydov Splitting of the First Triplet State in Pyrene

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