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Algorithms for computing Franck–Condon overlap integrals
Author(s) -
Ruhoff Peder Thusgaard,
Ratner Mark A.
Publication year - 2000
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(2000)77:1<383::aid-qua38>3.0.co;2-0
Subject(s) - recursion (computer science) , set (abstract data type) , mixing (physics) , harmonic , statistical physics , physics , chemistry , computational chemistry , mathematics , computer science , algorithm , quantum mechanics , programming language
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. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 77: 383–392, 2000