Bond length alternation in ground and HOMO →LUMO excited states in polyenes. Dynamic Stokes shift?

Theoretical Chemistry Accounts

Volumn 110, Issue 3, 2003, Pages 165-169

  Blomgren, Fredrik ^a   Larsson, Sven ^a   Morokuma, K ^b  

^a CHALMERS UNIVERSITY OF TECHNOLOGY   (Sweden)

^b NONE

Author keywords

Complete active space self consistent field; Electronic structure; Excitation; Polyenes; Stokes shift

Indexed keywords

ALKENE DERIVATIVE; POLYENE;

AB INITIO CALCULATION; ARTICLE; CHEMICAL ANALYSIS; CHEMICAL BOND; CORRELATION ANALYSIS; ENERGY; ISOMERISM; TRANS ISOMER;

EID: 0242574567     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-003-0475-x     Document Type: Article

References (39)

1. (a) Heeger AJ (2001) J Phys Chem 105;8475-8491;
2. (b) Heeger AJ (201) Synth Met 125:23-42
3. MacDiarmid AG (2001) Synth Met 125:11-22
4. Macpherson AN, Gillbro T (1998) J Phys Chem A 102:5049-5058
5. (a) Havinga E, Schlatmann JLMA (1961) Tetrahedron 16:146-152;
6. (b) Havinga E (1962) Chimia 16:145;
7. (c) Jacobs HJC, Havinga E (1979) Adv Photochem 11:305
8. Ooshika Y (1957) J Phys Soc Jpn 12:1246
9. Longuet-Higgins HC, Salem L (1959) Proc R Soc Lond A Ser A 251:172
10. (a) Rodríguez-Monge L, Larsson S (1995) J Chem Phys 102:7106-7115;
11. (b) Larsson S, Rodríguez-Monge L (1996) Int J Quantum Chem 58:517-532;
12. (c) Larsson S, Rodríguez-Monge L (1997) Int J Quantum Chem 63:655-665
13. Larsson S, Rodríguez-Monge L (1998) Int J Quantum Chem 67:107-113
14. Brink M, Jonsson H, Ottosson C-H (1998) J Phys Chem A 102:6513-6524
15. (a) Schulten K, Karplus M (1972) Chem Phys Lett 14:305;
16. (b) Hudson BS, Kohler BE, Schulten K (1982) In: Lim EC (ed) Excited states, vol 6. Academic, New York, pp 1-95
17. Buma WJ, Kohler BE, Song K (1990) J Chem Phys 92:4622-4623
18. Serrano-Andrés L, Roos BO, Merchan M (1994) Theor Chim Acta 87:387-402
19. Ostojić B, Domcke W (2001) Chem Phys 269:1-10
20. Cosgrove SA, Guite MA, Burnell TB, Christensen RL (1990) J Phys Chem 94:8118-8124
21. Andersson PO, Gillbro T, Asato AE, Liu RSH (1992) J Lumin 51:11-20
22. Chadwick RR, Gerrity DP, Hudson DS (1985) Chem Phys Lett 115:24
23. Philips DL, Zgierski MZ, Myers AB (1993) J Phys Chem 97:1800
24. Aoyagi M, Osamura Y, Iwata S (1985) J Chem Phys 83:1140-1148
25. Roos BO, Taylor PR, Siegbahn PEM (1980) Chem Phys 48:157
26. Roos BO (1987) In: Lawley KP (ed) Advances in chemical physics: ab initio methods in quantum chemistry-II. Wiley, Chichester, p 399
27. Andersson K, Barysz M, Bernhardsson A, Blomberg MRA, Cooper DL, Fleig T, Fülscher MP, de Graaf C, Hess BA, Karlström G, Lindh R, Malmqvist P-Å, Neogrády P, Olsen J, Roos BO, Sadlej AJ, Schütz M, Schimmelpfennig B, Seijo L, Serrano-Andrés L, Siegbahn PEM, Stålring J, Thorsteinsson T, Veryazov V, Widmark P-O (2000) MOLCAS version 5. Lund University, Sweden
28. (a) Widmark P-O, Malmqvist P-Å, Roos BO (1990) Theor Chim Acta 77:291;
29. (b) Widmark P-O, Persson BJ, Roos BO (1991) Theor Chim Acta 79:419
30. Woywod C, Snyder JA, Frederick JH (2001) J Phys Chem A 105:2903-2910
31. Blomgren F, Larsson S Int J Quantum Chem (to be published)
32. Takahashi O, Watanabe M, Kikuchi O (1999) J Mol Struct (THEOCHEM) 469:121-125
33. Petek H, Bell AJ, Yoshihara K, Christensen RL (1991) J Chem Phys 95:4739-4750
34. Andersson PO, Gillbro T (1995) J Chem Phys 103:2509-2519
35. Celani P, Bernardi F, Olivucci M, Robb MA (1995) J Chem Phys 102:5733-5742
36. Ohta K, Naitoh Y, Saitow K, Tominaga K, Hirota N, Yoshihara K (1996) Chem Phys Lett 256:629-634
37. Ito M, Ohmine I (1997) J Chem Phys 106:3159-3173
38. Garavelli M, Celani P, Bernardi F, Robb MA, Olivucci M (1997) J Am Chem Soc 119:11487-11494
39. Crawczyk RP, Malsch K, Hohlneicher G, Gillen RC, Domcke W (2000) Chem Phys Lett 320:535-541