Ab initio SCRF study of solvent effect on the nonlinear polarizabilities of different intramolecular charge-transfer molecules

Theoretical Chemistry Accounts

Volumn 114, Issue 1-3, 2005, Pages 200-207

  Nandi, P K ^a   Mandal, K ^a   Kar, T ^b  

^a INDIAN INSTITUTE OF ENGINEERING SCIENCE AND TECHNOLOGY   (India)

^b UTAH STATE UNIVERSITY   (United States)

Author keywords

2 state model; Hardness parameter ( ); SCRF model; Static first and second hyperpolarizabilities ( and < >)

Indexed keywords

EID: 25144473496     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-005-0661-0     Document Type: Article

References (37)

1. Stahelin M, Burland DM, Rice JE (1992) Chem Phys Lett 191:245-250
2. Clays K, Hendrickx E, Triest M, Verbiest T, Persoons A, Dehu C, Bredas JL (1993) Science 262:1419
3. Marder SR, Gorman CB, Meyers F, Perry JW, Bourhill G, Bredas JL, Pierce BM (1994) Science 265:632
4. Bourhill G, Bredas JL, Cheng L-T, Marder SR, Meyers F, Perry JW, Tiemann BG (1994) J Am Chem Soc 116:2619
5. Runser C, Fort A, Barzoukas M, Combellas C, Suba C, Thiebalt A, Graff R, Kintzinger JP (1995) Chem Phys 193:309
6. Woodford JN, Pauley MA, Wang CH (1997) J Phys Chem A 101:1989
7. Huyskens FL, Huyskens PL, Persoons PA (1998) J Chem Phys 108:8161
8. Karelson MM, Zerner MC (1992) J Phys Chem 96:6949
9. Sen R, Majumdar D, Bhattacharyya SP (1992) Chem Phys Lett 190:443-446
10. Willets A, Rice JE (1993) J Chem Phys 99:426
11. Yu J, Zerner MC (1994) J Chem Phys 100:7487
12. Bella SD, Marks TJ, Ratner MA (1994) J Am Chem Soc 116:4440-4445
13. Albert IDL, Marks TJ, Ratner MA (1996) J Phys Chem 100:9714-9725, and references therein
14. Dehu C, Meyers F, Hendrickx E, Clays K, Persoons A, Marder SR, Bredas JL (1995) J Am Chem Soc 117:10127-10128, and references therein
15. Allin SB, Leslie TM, Lumpkin RS (1996) Chem Mater 8:428-432
16. Larsson P-E, Kristensen ML, Mikkelsen KV (1999) Int J Quantum Chem 75:449
17. Luo Y, Norman P, Macak P, Ågren H (1999) J Chem Phys 111:9853 and references therein
18. Luo Y, Norman P, Macak P, Ågren H (2000) J Phys Chem A 104:4718
19. Lipinski J, Bartkowiak W (2001) J Phys Chem A 105:10702-10710, and references therein
20. Laage D, Thompson WH, Blanchard-Desce M, Hynes JT (2003) J Phys Chem A 107:6032-6046
21. Onsager L (1936) J Am Chem Soc 58:1486
22. Kirkwood JG (1939) J Chem Phys 7:911
23. Tapia O, Goscinski O (1975) Mol Phys 29:1653
24. Rivail J, Rinaldi D (1976) Chem Phys 18:223
25. Szafran M, Karelson MM, Katritzky AR, Koput J, Zerner MC (1993) J Comput Chem 14:371-377
26. Mennucci B, Amovilli C, Tomasi J (1998) Chem Phys Lett 286:221-225
27. Cammi R, Mennucci B, Tomasi J (1998) J Am Chem Soc 120:8834-8847
28. Albert IDL, Marks TJ, Ratner MA (1997) J Am Chem Soc 119:3155
29. Sheng Y, Jiang Y (1998) J Chem Soc Faraday Trans 94:1829
30. Schimdt MW et al. (1993) J Comput Chem 14:1347
31. Korambath PP, Karna SP (2000) J Phys Chem A 104:4801
32. Bogaard MP, Orr B (1975) J Phys Chem, series 2. In: Buckingham AD (ed) International review of science, vol 2. Butterworths, London p 149
33. Geskin VM, Lambert C, Bredas J-L (2003) J Am Chem Soc 125:15651-15658
34. Chandra AK, Uchimaru T (2001) J Phys Chem A 105:3578
35. Mandal K, Kar T, Nandi PK, Bhattacharyya SP, (2003) Chem Phys Lett 376:116-124
36. Nandi PK, Mandal K, Kar T (2003) Chem Phys Lett 381:230-238
37. Bartkowiak W, Misiaszek T (2000) Chem Phys 261:353-357