Structure and Properties of Molecular Solutes in Electronic Excited States: a Polarizable Continuum Model approach based on the Time-Dependent Density Functional Theory

Challenges and Advances in Computational Chemistry and Physics

Volumn 5, Issue , 2008, Pages 179-208

  Cammi, Roberto ^a   Mennucci, Benedetta ^b  

^a UNIVERSITY OF PARMA   (Italy)

^b UNIVERSITY OF PISA   (Italy)

Author keywords

Excited state properties; Polarizable Continuum Model; Solvation dynamics; Time Dependent Density Functional theory

Indexed keywords

EID: 84962350607     PISSN: 25424491     EISSN: 25424483     Source Type: Book Series    
DOI: 10.1007/978-1-4020-8184-2_7     Document Type: Chapter

References (82)

1. Marques MAL, Gross EKU (2004) Annu Rev Phys Chem 55: 427.
2. (a) Casida ME (1995) Recent Advances in Density Functional Methods, Part I. In: Chong DP (ed). World Scientific: Singapore
3. (b) Gross EUK, Dobson JF, Petersilka M (1996) Density Functional Theory II, Nalewajski RF (ed). Springer: Heidelberg.
4. (a) Van Caillie C, Amos RD (1999) Chem Phys Lett 308: 249
5. (b) Van Caillie C, Amos RD (2000) Chem Phys Lett 317: 159.
6. Furche F, Ahlrichs R (2004) J Chem Phys 117: 7433.
7. Chiba M, Tsuneda T, Hirao K (2006) J Chem Phys 124: 144106.
8. Tomasi J, Mennucci B, Cammi R (2005) Chem Rev 105: 2999.
9. Tomasi J, Persico M (1994) Chem Rev 94: 2027.
10. Cramer CJ, Truhlar DG (1999) Chem Rev 99: 2161.
11. Cammi R, Corni S, Mennucci B, Tomasi J (2005) J Chem Phys 122: 104513
12. Corni S, Cammi R, Mennucci B, Tomasi J (2005) J Chem Phys 123: 134512.
13. Basilevskyi MV, Parsons DF, Vener MV (1998) J Chem Phys 108: 1103.
14. Rostov IV, Basilevsky MV, Newton MD (1999) Simulation and Theory of Electrostatic Interactions in Solution. In: Pratt LR, Hummer G (ed). American Institute of Physics Melville, NY.
15. Wolynes PG (1987) J Chem Phys 86: 5133.
16. Newton MD, Friedman HL (1988) J Chem Phys 88: 4460.
17. Hsu CP, Song X, Marcus RA (1997) J Phys Chem B 101: 2546.
18. Ingrosso F, Mennucci B, Tomasi J (2003) J Mol Liq 108: 21.
19. Mennucci B (2006) Theor Chem Acc: Theory Comput Model 116: 31.
20. Caricato M, Mennucci B, Tomasi J, Ingrosso F, Cammi R, Corni S, Scalmani G (2006) J Chem Phys 124: 124520.
21. (a) Miertus S, Scrocco E, Tomasi J (1981) Chem Phys 55: 117
22. (b) Cammi R, Tomasi J (1995) J Comput Chem 16: 1449.
23. (a) Cancès E, Mennucci B, Tomasi J (1997) J Chem Phys 107: 3032
24. Mennucci B, Cancès E, Tomasi J (1997) J Phys Chem B 101: 10506.
25. Jackson JD (1999) Classical Electrodynamics, 3rd ed., John Whiley, New York.
26. Becke AD (1993) J Chem Phys 98: 1372, 5648.
27. Scalmani G, Barone V, Kudin KN, Pomelli CS, Scuseria GE, Frisch MJ (2004) Theor Chem Acc 111: 90.
28. (a) Bauernschmitt R, Ahlrichs R (1996) Chem Phys Lett 256: 454
29. (b) Stratmann RE, Scuseria GE, Frisch MJ (1998) J Chem Phys 109: 8218
30. (c) Hirata S, Head-Gordon M (1999) Chem Phys Lett 314: 291.
31. (a) Cammi R, Mennucci B (1999) J Chem Phys 110: 9877;
32. (b) Cossi M, Barone V (2001) J Chem Phys 115: 4708.
33. Scalmani G, Frisch MJ, Mennucci B, Tomasi J, Cammi R, Barone V (2006) J Chem Phys 124: 094107.
34. Cammi R, Mennucci B, Tomasi J (2000) J Phys Chem A 104: 5631.
35. Handy NC, Schaefer III HF (1984) J Chem Phys 81: 5031.
36. (a) Cammi R, Mennucci B, Tomasi J (1999) J Phys Chem A 103: 9100;
37. (b) Cammi R, Mennucci B, Pomelli C, Cappelli C, Corni S, Frediani L, Trucks GW, Frisch MJ (2004) Theor Chem Acc 111: 66.
38. (a) Cossi M, Scalmani G, Rega N, Barone V (2002) J Chem Phys 117: 43
39. (b) Cossi M, Rega N, Scalmani G, Barone V (2003) J Comput Chem 24: 669.
40. Mikkelsen KV, Luo Y, Agren H, Jrgensen P (1994) J Chem Phys 100: 8240
41. Mikkelsen KV, Sylvester-Hvid KO (1996) J Phys Chem 100: 9116
42. Karna SP, Prasad PN, Dupuis M, (1991) J Chem Phys 94: 1171
43. Daniel C, Dupuis M (1990) Chem Lett 171: 209
44. Sim F, Chin S, Dupuis M, Rice JE (1993) J Phys Chem 97: 1158
45. Champagne B (1996) Chem Phys Lett 261: 57
46. Bella SD, Lanza G, Fragala I, Yitzchaik S, Ratner MA, Marks TJ (1997) J Am Chem Soc 119: 3003
47. Bredas JL, Meyers F (1991) Nonlinear Opt 1: 119
48. Ägren H, Vahtras O, Koch H, Jörgensen P, Helgaker T (1993) J Chem Phys 98: 6417
49. Jonsson D, Norman P, Ägren H, Luo Y, Sylvester-Hvid KO, Mikkelsen KV (1998) J Chem Phys 109: 6351
50. Wang C-K, Wang Y-H, Su Y, Luo Y (2003) J Chem Phys 119: 4409.
51. Cammi R, Frediani L, Mennucci B, Ruud K (2003) J Chem Phys 119: 5818.
52. Moran AM, Kelley AM, Tretiak S (2003) Chem Phys Lett 367: 293.
53. Khalil OS, Seliskar CJ, McGlynn SP (1973) J Chem Phys 58: 1607
54. Liptay W (1974) Excited states, In: Lim EC, (ed). Academic Press: New York, Vol. 1, p. 129
55. Harrand M, Raman J (1974) Spectroscopy 2: 15
56. Harrand M, Raman J (1975) Spectroscopy 4: 53
57. Carsey TP, Findley GL, McGlynn SP (1979) J Am Chem Soc 101: 4502
58. Woodford JN, Pauley MA, Wang CH (1997) J Phys Chem A 101: 1989
59. Tomsen CL, Thgersen J, Keiding SR (1998) J Phys Chem A, 102: 1062.
60. Moran AM, Kelley AM (2001) J Chem Phys 115: 912.
61. Millefiori S, Favini G, Millefiori A, Grasso D (1977) Spectrochim Acta 33A: 21.
62. Sinha HK, Yates K (1990) Can J Chem 69: 550.
63. Wortmann R, Kramer P, Glania C, Lebus S, Detzer N (1993) Chem Phys 173: 99.
64. Kovalenko SA, Schanz R, Farztdinov VM, Hennig H, Ernsting NP (2000) Chem Phys Lett 322: 200
65. Kovalenko SA, Dobryakov AL, Ruthmann J, Ernsting NP (1999) Phys Rev A 59: 2369
66. Farztdinov VM, Schanz R, Kovalenko SA, Ernsting NP (2000) J Phys Chem A 104: 11486.
67. Klamt A (1995) J Phys Chem 99: 2224.
68. Tsiper EV, Chernyak V, Tretiak S, Mukamel S (1999) J Chem Phys 110: 8328
69. Tretiak S, Mukamel S (2002) Chem Rev 102: 3171.
70. Reed AE, Curtiss LA, Weinhold F (1988) Chem Rev 88: 899.
71. Caricato M, Ingrosso F, Mennucci B, Tomasi J (2005) J Chem Phys 122: 154501.
72. Böttcher CJF, Bordewijk P (1978) Theory of Electric Polarization, Vol. 2 Elsevier, Amsterdam.
73. Jimenez R, Fleming GR, Kumar PV, Maroncelli M (1994) Nature 369: 471.
74. Fleming GR, Cho M (1996) Annu Rev Phys Chem 47: 109.
75. Horng ML, Gardecki JA, Papazyan A, Maroncelli M (1995) J Phys Chem 99: 17311.
76. Ladanyi BM, Schwartz SD (2000) Theoretical Methods in Condensed Phase Chemistry, Kluwer, Dordrecht, The Netherlands.
77. Iozzi MF, Mennucci B, Tomasi J, Cammi R (2004) J Chem Phys 120: 7029
78. Curutchet C, Mennucci B (2005) J Am Chem Soc 127: 16733
79. Curutchet C, Cammi R, Mennucci B, Corni S (2006) J Chem Phys 125: 054710
80. Russo V, Curutchet C, Mennucci B (2007) J Phys Chem B 111: 853
81. Scholes GD, Curutchet C, Mennucci B, Cammi R, Tomasi J (2007) J Phys Chem B 111: 6978.
82. Mennucci B, Caricato M, Ingrosso F, Cappelli C, Cammi R, Tomasi J, Scalmani G, Frisch MJ (2008) J Phys Chem B 122: 414.