Algorithms for Computing Franck-Condon Overlap Integrals

Peder Thusgaard Ruhoff; Mark A. Ratner

doi:10.1002/(SICI)1097-461X(2000)77:1<383::AID-QUA38>3.0.CO;2-0

Algorithms for Computing Franck-Condon Overlap Integrals

Peder Thusgaard Ruhoff^*, Mark A. Ratner

^*Corresponding author for this work

Chemistry

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

99 Scopus citations

Abstract

In a previous article [Chem. Phys. 1994, 186, 355-374], Ruhoff derived a set of recursion relations for calculating multidimensional Franck-Condon overlap integrals within the harmonic approximation, taking into account the Duschinsky mixing effect. We show here how these relations can be implemented in a computationally efficient manner.

Original language	English (US)
Pages (from-to)	383-392
Number of pages	10
Journal	International Journal of Quantum Chemistry
Volume	77
Issue number	1
DOIs	https://doi.org/10.1002/(SICI)1097-461X(2000)77:1<383::AID-QUA38>3.0.CO;2-0
State	Published - Mar 5 2000

Keywords

Absorption spectra
Electronic spectra
Franck-Condon factors
Vibrational overlap

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics
Condensed Matter Physics
Physical and Theoretical Chemistry

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10.1002/(SICI)1097-461X(2000)77:1<383::AID-QUA38>3.0.CO;2-0

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abstract = "In a previous article [Chem. Phys. 1994, 186, 355-374], Ruhoff derived a set of recursion relations for calculating multidimensional Franck-Condon overlap integrals within the harmonic approximation, taking into account the Duschinsky mixing effect. We show here how these relations can be implemented in a computationally efficient manner.",

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AB - In a previous article [Chem. Phys. 1994, 186, 355-374], Ruhoff derived a set of recursion relations for calculating multidimensional Franck-Condon overlap integrals within the harmonic approximation, taking into account the Duschinsky mixing effect. We show here how these relations can be implemented in a computationally efficient manner.

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KW - Electronic spectra

KW - Franck-Condon factors

KW - Vibrational overlap

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Algorithms for Computing Franck-Condon Overlap Integrals

Abstract

Keywords

ASJC Scopus subject areas

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