Algorithms for Computing Franck-Condon Overlap Integrals

Peder Thusgaard Ruhoff, Mark A Ratner

Research output: Contribution to journalArticle

66 Citations (Scopus)

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 languageEnglish
Pages (from-to)383-392
Number of pages10
JournalInternational Journal of Quantum Chemistry
Volume77
Issue number1
Publication statusPublished - Mar 5 2000

Fingerprint

harmonics
approximation

Keywords

  • Absorption spectra
  • Electronic spectra
  • Franck-Condon factors
  • Vibrational overlap

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Algorithms for Computing Franck-Condon Overlap Integrals. / Ruhoff, Peder Thusgaard; Ratner, Mark A.

In: International Journal of Quantum Chemistry, Vol. 77, No. 1, 05.03.2000, p. 383-392.

Research output: Contribution to journalArticle

@article{907025f45634462fb1fabafbca938106,
title = "Algorithms for Computing Franck-Condon Overlap Integrals",
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.",
keywords = "Absorption spectra, Electronic spectra, Franck-Condon factors, Vibrational overlap",
author = "Ruhoff, {Peder Thusgaard} and Ratner, {Mark A}",
year = "2000",
month = "3",
day = "5",
language = "English",
volume = "77",
pages = "383--392",
journal = "International Journal of Quantum Chemistry",
issn = "0020-7608",
publisher = "John Wiley and Sons Inc.",
number = "1",

}

TY - JOUR

T1 - Algorithms for Computing Franck-Condon Overlap Integrals

AU - Ruhoff, Peder Thusgaard

AU - Ratner, Mark A

PY - 2000/3/5

Y1 - 2000/3/5

N2 - 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.

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.

KW - Absorption spectra

KW - Electronic spectra

KW - Franck-Condon factors

KW - Vibrational overlap

UR - http://www.scopus.com/inward/record.url?scp=0000726572&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0000726572&partnerID=8YFLogxK

M3 - Article

VL - 77

SP - 383

EP - 392

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

SN - 0020-7608

IS - 1

ER -