Excited-state polarizabilities of solvated molecules using cubic response theory and the polarizable continuum model

Journal of Chemical Physics

Volumn 132, Issue 2, 2010, Pages

  Ferrighi, Lara ^a,b   Frediani, Luca ^a   Ruud, Kenneth ^a  

^a UNIVERSITY OF TROMSØ   (Norway)

^b AARHUS UNIVERSITY   (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

LINEAR RESPONSE FUNCTIONS; MULTICONFIGURATIONAL SELF-CONSISTENT FIELDS; PARA-NITRO-ANILINE; POLARIZABILITIES; POLARIZABLE CONTINUUM MODEL; RESPONSE FUNCTIONS; RESPONSE THEORY; SOLVATED MOLECULES; SOLVENT CONTRIBUTION;

ACETONITRILE; BENZENE; CONTINUUM MECHANICS; ETHERS; ORGANIC SOLVENTS;

EXCITED STATES;

EID: 74549216475     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3291026     Document Type: Article

References (42)

1. D. O. Dorohoi, A. Airinei, and M. Dimitriu, Spectrochim. Acta, Part A 0584-8539 73, 257 (2009). 10.1016/j.saa.2009.02.011
2. W. Liptay, Angew. Chem., Int. Ed. Engl. 0570-0833 8, 177 (1969). 10.1002/anie.196901771
3. W. Liptay, W. Hj. Schlosse, W. B. Dumbache, and S. Hunig, Z. Naturforsch. A 0044-3166 23, 1613 (1968).
4. L. M. P. Beekman, R. N. Frese, G. J. S. Fowler, R. Picorel, R. J. Cogdell, I. H. M. vanStokkum, C. N. Hunter, and R. vanGrondelle, J. Phys. Chem. B 1089-5647 101, 7293 (1997). 10.1021/jp963447w
5. L. M. P. Beekman, M. Steffen, I. H. M. vanStokkum, J. D. Olsen, C. N. Hunter, S. G. Boxer, and R. vanGrondelle, J. Phys. Chem. B 1089-5647 101, 7284 (1997). 10.1021/jp963445b
6. G. U. Bublitz, R. Ortiz, S. R. Marder, and S. G. Boxer, J. Am. Chem. Soc. 0002-7863 119, 3365 (1997). 10.1021/ja9640814 (Pubitemid 27213840)
7. G. U. Bublitz, R. Ortiz, C. Runser, A. Fort, M. Barzoukas, S. R. Marder, and S. G. Boxer, J. Am. Chem. Soc. 0002-7863 119, 2311 (1997). 10.1021/ja963672r (Pubitemid 27160008)
8. M. P. De Haas and J. M. Warman, Chem. Phys. 0301-0104 73, 35 (1982). 10.1016/0301-0104(82)85148-3
9. J. M. Warman, G. H. Gelinck, J. J. Piet, J. W. A. Suykerbuyk, M. P. de Haas, B. M. W. Langeveld-Voss, R. A. J. Janssen, D. H. Hwang, A. B. Holmes, M. Remmers, D. Neher, K. Mullen, and P. Bauerle, Proc. SPIE 0277-786X 3145, 142 (1997). 10.1117/12.279275 (Pubitemid 35017216)
10. T. J. Helgaker and J. Olsen, Molecular Electronic Structure Theory (Wiley, New York, 2000).
11. R. G. Parr and W. Yang, Density Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1994).
12. J. Kongsted, A. Osted, K. V. Mikkelsen, and O. Christiansen, J. Chem. Phys. 0021-9606 118, 1620 (2003). 10.1063/1.1529680
13. J. Kongsted, A. Osted, K. V. Mikkelsen, and O. Christiansen, J. Phys. Chem. A 1089-5639 107, 2578 (2003). 10.1021/jp022171r
14. J. Kongsted, A. Osted, K. V. Mikkelsen, and O. Christiansen, Mol. Phys. 0026-8976 100, 1813 (2002). 10.1080/00268970110117106 (Pubitemid 35446000)
15. J. Tomasi, B. Mennucci, and R. Cammi, Chem. Rev. (Washington, D.C.) 0009-2665 105, 2999 (2005). 10.1021/cr9904009 (Pubitemid 41222791)
16. J. Tomasi and M. Persico, Chem. Rev. (Washington, D.C.) 0009-2665 94, 2027 (1994). 10.1021/cr00031a013
17. C. J. Cramer and D. G. Truhlar, Chem. Rev. (Washington, D.C.) 0009-2665 99, 2161 (1999). 10.1021/cr960149m
18. F. Grozema, R. Telesca, H. Jonkman, L. Siebbeles, and J. Snijders, J. Chem. Phys. 0021-9606 115, 10014 (2001). 10.1063/1.1415085 (Pubitemid 33147358)
19. F. Grozema, R. Telesca, J. Snijders, and L. Siebbeles, J. Chem. Phys. 0021-9606 118, 9441 (2003). 10.1063/1.1568079
20. F. C. Grozema and P. T. van Duijnen, J. Phys. Chem. A 1089-5639 102, 7984 (1998). 10.1021/jp980557p
21. S. Locknar, L. Peteanu, and Z. Shuai, J. Phys. Chem. A 1089-5639 103, 2197 (1999). 10.1021/jp9831381
22. J. Olsen and P. Jørgensen, in Modern Electronic Structure Theory, edited by, D. R. Yarkony, (World Scientific, New York, 1995), p. 857.
23. J. Olsen and P. Jørgensen, J. Comput. Phys. 0021-9991 82, 3235 (1985).
24. B. Jansik, D. Jonsson, P. Salek, and H. Ågren, J. Chem. Phys. 0021-9606 121, 7595 (2004). 10.1063/1.1794635
25. D. Jonsson, P. Norman, H. Ågren, Y. Luo, K. O. Sylvester-Hvid, and K. V. Mikkelsen, J. Chem. Phys. 0021-9606 109, 6351 (1998). 10.1063/1.477277 (Pubitemid 128674345)
26. D. Jonsson, P. Norman, and H. Ågren, Chem. Phys. 0301-0104 224, 201 (1997). 10.1016/S0301-0104(97)00272-3 (Pubitemid 128013950)
27. P. Norman, D. Jonsson, and H. Agren, Chem. Phys. Lett. 0009-2614 268, 337 (1997). 10.1016/S0009-2614(97)00213-3
28. Y. Luo, P. Norman, D. Jonsson, and H. Ågren, Mol. Phys. 0026-8976 89, 1409 (1996). 10.1080/00268979609482549
29. D. Jonsson, P. Norman, Y. Luo, and H. Ågren, J. Chem. Phys. 0021-9606 105, 581 (1996). 10.1063/1.471911
30. O. Christiansen, P. Jørgensen, and C. Hättig, Int. J. Quantum Chem. 0020-7608 68, 1 (1998). 10.1002/(SICI)1097-461X(1998)68:1<1::AID- QUA1>3.0.CO;2-Z
31. A. J. Thorvaldsen, K. Ruud, K. Kristensen, P. Jørgensen, and S. Coriani, J. Chem. Phys. 0021-9606 129, 214108 (2008). 10.1063/1.2996351
32. K. Ruud, B. Mennucci, R. Cammi, and L. Frediani, J. Comput. Methods Sci. Eng. 1472-7978 4, 381 (2004).
33. R. Cammi and J. Tomasi, J. Comput. Chem. 0192-8651 16, 1449 (1995). 10.1002/jcc.540161202
34. R. Cammi, L. Frediani, B. Mennucci, J. Tomasi, K. Ruud, and K. V. Mikkelsen, J. Chem. Phys. 0021-9606 117, 13 (2002). 10.1063/1.1480871 (Pubitemid 34783204)
35. E. Canc̀s and B. Mennucci, J. Math. Chem. 0259-9791 23, 309 (1998). 10.1023/A:1019133611148
36. R. Cammi, S. Corni, B. Mennucci, and J. Tomasi, J. Chem. Phys. 0021-9606 122, 104513 (2005). 10.1063/1.1867373 (Pubitemid 40536584)
37. S. Corni, R. Cammi, B. Mennucci, and J. Tomasi, J. Chem. Phys. 0021-9606 123, 134512 (2005). 10.1063/1.2039077 (Pubitemid 41434735)
38. J. D. Jackson, Classical Electrodynamics (Wiley, New York, 1975).
39. B. Mennucci, R. Cammi, and J. Tomasi, J. Chem. Phys. 0021-9606 109, 2798 (1998). 10.1063/1.476878 (Pubitemid 128678172)
40. R. Cammi and J. Tomasi, Int. J. Quantum Chem. 0020-7608 56, 465 (1995). 10.1002/qua.560560850
41. R. Cammi, L. Frediani, B. Mennucci, and K. Ruud, J. Chem. Phys. 0021-9606 119, 5818 (2003). 10.1063/1.1603728
42. L. Frediani, H. Ågren, L. Ferrighi, and K. Ruud, J. Chem. Phys. 0021-9606 123, 144117 (2005). 10.1063/1.2055180 (Pubitemid 41476712)