Perturbative calculation of Franck-Condon integrals: New hints for a rational implementation

Journal of Chemical Physics

Volumn 129, Issue 6, 2008, Pages

  Borrelli, Raffaele ^a   Peluso, Andrea ^a  

^a UNIVERSITY OF SALERNO   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

INTEGRAL EQUATIONS; KETONES; MIXING;

DUSCHINSKY EFFECT; FRANCK-CONDON INTEGRALS; MODE MIXING; MODEL SYSTEMS; NUMBER OF DATA; ONE-DIMENSIONAL; PERTURBATIVE APPROACH; RATIONAL IMPLEMENTATION; RECURRENCE RELATIONS; SECOND ORDERS; ZERO-ORDER;

PERTURBATION TECHNIQUES;

EID: 49749140411     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2967183     Document Type: Article

References (40)

1. G. Herzberg, Electronic Spectra and Electronic Structure of Polyatomic Molecules (Van Nostrand, Princeton, 1967).
2. W. Siebrand, J. Chem. Phys. 46, 440 (1967).
3. H. Köppel, W. Domcke, and L. Cederbaum, Adv. Chem. Phys. 57, 59 (1984).
4. R. A. Marcus, J. Chem. Phys. 81, 4494 (1984).
5. W. W. Parson and A. Warshel, Chem. Phys. 296, 201 (2004).
6. R. Borrelli, M. Di Donato, and A. Peluso, Biophys. J. 89, 830 (2005).
7. B. J. LeRoy, S. G. Lemay, J. Kong, and C. Dekker, Nature (London) 432, 371 (2004).
8. J. Koch and F. von Oppen, Phys. Rev. Lett. 94, 206804 (2005).
9. A. Mitra, I. Aleiner, and A. J. Millis, Phys. Rev. B 69, 245302 (2004).
10. F. Duschinsky, Acta Physicochim. URSS 7, 551 (1937).
11. T. E. Sharp and K. M. Rosenstock, J. Chem. Phys. 41, 3453 (1964).
12. A. Warshel and M. Karplus, Chem. Phys. Lett. 17, 7 (1972).
13. E. V. Doktorov, I. A. Malkin, and V. I. Man'ko, J. Mol. Spectrosc. 64, 302 (1977).
14. H. Kupka and P. H. Cribb, J. Chem. Phys. 85, 1303 (1986).
15. A. Peluso, F. Santoro, and G. Del Re, Int. J. Quantum Chem. 63, 233 (1997).
16. A. Hazra and M. Nooijen, Int. J. Quantum Chem. 95, 643 (2003).
17. R. Berger, C. Fischer, and M. Klessinger, J. Phys. Chem. A 102, 7157 (1998).
18. N. J. D. Lucas, J. Phys. B 6, 155 (1973).
19. P. M. Johnson, H. Xu, and T. J. Sears, J. Chem. Phys. 125, 164330 (2006).
20. R. Borrelli and A. Peluso, J. Chem. Phys. 125, 194308 (2006).
21. M. Dierksen and S. Grimme, J. Chem. Phys. 122, 244101 (2005).
22. A. Toniolo and M. Persico, J. Comput. Chem. 22, 968 (2001).
23. F. Santoro, R. Improta, A. Lami, J. Bloino, and V. Barone, J. Chem. Phys. 126, 084509 (2007).
24. H.-C. Jankowiak, J. L. Stuber, and R. Berger, J. Chem. Phys. 127, 234101 (2007).
25. V. I. Baranov, L. A. Gribov, and B. K. Novosadov, J. Mol. Struct. 70, 1 (1981).
26. D. W. Kohn, E. S. J. Robles, C. F. Logan, and P. Chen, J. Chem. Phys. 97, 4936 (1993).
27. R. Islampour, M. Dehestani, and S. H. Lin, J. Mol. Spectrosc. 194, 179 (1999).
28. G. J. Small, J. Chem. Phys. 54, 3300 (1971).
29. G. Sando, K. Spears, J. Hupp, and P. Ruhoff, J. Phys. Chem. A 105, 5317 (2001).
30. E. Lee, E. S. Medvedev, and A. A. Stuchebrukhov, J. Chem. Phys. 112, 9015 (2000).
31. P. Batuk, A. Kawski, M. Katas, and C. Jung, Z. Naturforsch. A 36A, 705 (1981).
32. K. Gustav and S. Michael, Int. J. Quantum Chem. 38, 25 (1990).
33. R. Borrelli, M. Di Donato, and A. Peluso, Theor. Chem. Acc. 117, 957 (2007).
34. R. Borrelli, M. DiDonato, and A. Peluso, J. Chem. Theory Comput. 3, 673 (2007).
35. R. Borrelli and A. Peluso, J. Chem. Phys. 128, 044303 (2008).
36. I. Özkan, J. Mol. Spectrosc. 139, 147 (1990).
37. J. T. Houghen and J. K. G. Watson, Can. J. Phys. 43, 298 (1965).
38. P. Appell and J. de Feriet Kamṕ, Fonctions Hyperǵoḿ triques et Hypersph́riques: Polynomes d'Hermite (Gauthier-Villars, Paris, 1926).
39. S. Berkowitz and F. J. Garner, Math. Comput. 24, 537 (1970).
40. R. Borrelli and A. Peluso, MOLFC, A program for Franck-Condon integrals calculation, package available online at http://www.theochem.unisa.it.