Towards an accurate description of anharmonic infrared spectra in solution within the polarizable continuum model: Reaction field, cavity field and nonequilibrium effects

Journal of Chemical Physics

Volumn 135, Issue 10, 2011, Pages

  Cappelli, Chiara ^a,b   Lipparini, Filippo ^c   Bloino, Julien ^c   Barone, Vincenzo ^b,c  

^a UNIVERSITY OF PISA   (Italy)

^b CNR   (Italy)

^c SCUOLA NORMALE SUPERIORE   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

NUMERICAL METHODS; SPECTROSCOPY;

ANHARMONIC; ANHARMONIC VIBRATIONAL FREQUENCY; CAVITY FIELD; INFRARED SPECTRUM; IR INTENSITIES; NON-EQUILIBRIUM EFFECTS; NUMERICAL TESTS; POLARIZABLE CONTINUUM MODEL; PROBING FIELD; REACTION FIELDS; SOLVATED SYSTEMS; THEORETICAL MODELS;

CONTINUUM MECHANICS;

EID: 84962374926     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3630920     Document Type: Article

References (69)

1. R. Wortmann and D. M. Bishop, J. Chem. Phys. 108, 1001 (1998). 10.1063/1.475462
2. S. R. Polo and M. K. Wilson, J. Chem. Phys. 23, 2376 (1955). 10.1063/1.1741884
3. W. C. Mallard and J. W. Straley, J. Chem. Phys. 27, 877 (1957). 10.1063/1.1743869
4. W. B. Person, J. Chem. Phys. 28, 319 (1958). 10.1063/1.1744115
5. E. Hirota, Bull. Chem. Soc. Jpn. 27, 295 (1954). 10.1246/bcsj.27.295
6. A. D. Buckingham, Proc. R. Soc. London 248, 169 (1958). 10.1098/rspa.1958.0237
7. P. Mirone, Spectrochim. Acta 22, 1897 (1966). 10.1016/0371-1951(66)80177- 7
8. P. Mirone, Chem. Phys. Lett. 4, 323 (1969). 10.1016/0009-2614(69)80251-4
9. J. Tomasi, B. Mennucci, and R. Cammi, Chem. Rev. 105, 2999 (2005). 10.1021/cr9904009 (Pubitemid 41222791)
10. R. Cammi, J. Chem. Phys. 131, 164104 (2009). 10.1063/1.3245400
11. M. Caricato, B. Mennucci, G. Scalmani, G. W. Trucks, and M. J. Frisch, J. Chem. Phys. 132, 084102 (2010). 10.1063/1.3314221
12. F. Lipparini, G. Scalmani, and B. Mennucci, Phys. Chem. Chem. Phys. 11, 11617 (2009). 10.1039/b915898g
13. R. Cammi, C. Cappelli, S. Corni, and J. Tomasi, J. Phys. Chem. A 104, 9874 (2000). 10.1021/jp001749z (Pubitemid 32021557)
14. S. Corni, C. Cappelli, R. Cammi, and J. Tomasi, J. Phys. Chem. A 105, 8310 (2001). 10.1021/jp011079c (Pubitemid 35378196)
15. C. Cappelli, Continuum solvation approaches to vibrational properties, in Continuum Solvation Models in Chemical Physics: From Theory to Applications, edited by, B. Mennucci, and, R. Cammi, (Wiley, Chichester, 2007).
16. V. Barone, R. Improta, and N. Rega, Acc. Chem. Res. 41, 605 (2008). 10.1021/ar7002144
17. N. Rega, M. Cossi, and V. Barone, J. Am. Chem. Res. 120, 5723 (1998). 10.1021/ja974232i (Pubitemid 28305489)
18. C. Cappelli, B. Mennucci, C. O. da Silva, and J. Tomasi, J. Chem. Phys. 112, 5382 (2000). 10.1063/1.481108
19. C. Cappelli, B. Mennucci, and S. Monti, J. Phys. Chem. A 109, 1933 (2005). 10.1021/jp044781s (Pubitemid 40402166)
20. C. Cappelli and B. Mennucci, J. Phys. Chem. B 112, 3441 (2008). 10.1021/jp711006f
21. J.-L. Rivail, D. Rinaldi, and V. Dillet, Mol. Phys. 89, 1521 (1996). 10.1080/00268979609482555
22. C. Cappelli, S. Monti, G. Scalmani, and V. Barone, J. Chem. Theory Comput. 6, 1660 (2010). 10.1021/ct100048g
23. G. Scalmani, V. Barone, K. Kudin, C. Pomelli, G. Scuseria, and M. Frisch, Theor. Chem. Acc. 111, 90 (2004). 10.1007/s00214-003-0527-2
24. T. Vreven and K. Morokuma, J. Comput. Chem. 21, 1419 (2000). 10.1002/1096-987X(200012)21:161419::AID-JCC13.0.CO;2-C
25. R. Amos, N. Handy, W. Green, D. Jayatilaka, A. Willets, and P. Palmieri, J. Chem. Phys. 95, 8323 (1991). 10.1063/1.461259
26. C. Pouchan and K. Zaki, J. Chem. Phys. 107, 342 (1997). 10.1063/1.474395
27. V. Barone, J. Chem. Phys. 122, 014108 (2005). 10.1063/1.1824881 (Pubitemid 41047751)
28. C. Puzzarini, M. Biczysko, and V. Barone, J. Chem. Theory Comput. 6, 828 (2010). 10.1021/ct900594h
29. M. Biczysko, P. Panek, G. Scalmani, J. Bloino, and V. Barone, J. Chem. Theory Comput. 6, 2115 (2010). 10.1021/ct100212p
30. V. Barone, P. Cimino, and E. Stendardo, J. Chem. Theory Comput. 4, 751 (2008). 10.1021/ct800034c
31. D. Begue, P. Carbonniere, and C. Pouchan, J. Phys. Chem. A 109, 4611 (2005). 10.1021/jp0406114 (Pubitemid 40786042)
32. C. Puzzarini and V. Barone, J. Chem. Phys. 129, 084306 (2008). 10.1063/1.2969820
33. A. Willetts, N. Handy, W. Green, and D. Jayatilaka, J. Phys. Chem. 94, 5608 (1990). 10.1021/j100377a038
34. J. Vzquez and J. Stanton, Mol. Phys. 104, 377 (2006). 10.1080/00268970500290367 (Pubitemid 43183934)
35. J. Vzquez and J. Stanton, Mol. Phys. 105, 101 (2007). 10.1080/00268970601135784 (Pubitemid 46326986)
36. V. Barone, J. Bloino, C. A. Guido, and F. Lipparini, Chem. Phys. Lett. 496, 157 (2010). 10.1016/j.cplett.2010.07.012
37. S. Miertus, E. Scrocco, and J. Tomasi, Chem. Phys. 55, 117 (1981). 10.1016/0301-0104(81)85090-2
38. R. Cammi, B. Mennucci, and J. Tomasi, J. Phys. Chem. A 104, 4690 (2000). 10.1021/jp994163p
39. C. Cappelli, S. Corni, B. Mennucci, R. Cammi, and J. Tomasi, J. Phys. Chem. A 106, 12331 (2002). 10.1021/jp021273e
40. M. Pecul, E. Lamparska, L. Frediani, C. Cappelli, and K. Ruud, J. Phys. Chem. A 110, 2807 (2006). 10.1021/jp056443c
41. C. Cappelli, B. Mennucci, J. Tomasi, R. Cammi, A. Rizzo, G. Rikken, R. Mathevet, and C. Rizzo, J. Chem. Phys. 118, 10712 (2003). 10.1063/1.1571813
42. C. Cappelli, B. Mennucci, J. Tomasi, R. Cammi, and A. Rizzo, J. Phys. Chem. B 109, 18706 (2005). 10.1021/jp053097q
43. L. Ferrighi, L. Frediani, C. Cappelli, P. Salek, H. gren, T. Helgaker, and K. Ruud, Chem. Phys. Lett. 425, 267272 (2006). 10.1016/j.cplett.2006.04.112 (Pubitemid 43903439)
44. C. Cappelli, S. Corni, B. Mennucci, J. Tomasi, and R. Cammi, Int. J. Quantum Chem. 104, 716 (2005). 10.1002/qua.20523 (Pubitemid 41305529)
45. C. Cappelli, S. Corni, R. Cammi, B. Mennucci, and J. Tomasi, J. Chem. Phys. 113, 11270 (2000). 10.1063/1.1328070 (Pubitemid 32087615)
46. C. Cappelli, S. Corni, and J. Tomasi, J. Chem. Phys. 115, 5531 (2001). 10.1063/1.1396678 (Pubitemid 32962102)
47. G. Scalmani and M. J. Frisch, J. Chem. Phys. 132, 114110 (2010). 10.1063/1.3359469
48. J. Tomasi and M. Persico, Chem. Rev. 94, 2027 (1994). 10.1021/cr00031a013
49. B. Mennucci, R. Cammi, and J. Tomasi, J. Chem. Phys. 109, 2798 (1998). 10.1063/1.476878 (Pubitemid 128678172)
50. M. J. Frisch, M. Head-Gordon, and J. A. Pople, Chem. Phys. 141, 189 (1990). 10.1016/0301-0104(90)87055-G
51. M. Cossi, G. Scalmani, N. Rega, and V. Barone, J. Chem. Phys. 117, 43 (2002). 10.1063/1.1480445 (Pubitemid 34783207)
52. F. Lipparini, G. Scalmani, B. Mennucci, E. Cances, M. Caricato, and M. J. Frisch, J. Chem. Phys. 133, 014106 (2010). 10.1063/1.3454683
53. R. Cammi, M. Cossi, B. Mennucci, and J. Tomasi, J. Chem. Phys. 105, 10556 (1996). 10.1063/1.472771
54. R. Cammi and B. Mennucci, Macroscopic nonlinear optical properties from cavity models, in Continuum Solvation Models in Chemical Physics: Theory and Applications, edited by, B. Mennucci, and, R. Cammi, (Wiley, Chichester, 2007).
55. S. Pipolo, R. Cammi, A. Rizzo, C. Cappelli, B. Mennucci, and J. Tomasi, Int. J. Quantum Chem. 111, 826 (2011). 10.1002/qua.22804
56. L. D. Landau and E. M. Lifshitz, Electrodynamics of Continuous Media (Pergamon, Oxford, 1960).
57. V. Barone, J. Chem. Phys. 120, 3059 (2004). 10.1063/1.1637580
58. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 09, Revision B.01, Gaussian, Inc., Wallingford, CT, 2009.
59. E. Cancs and B. Mennucci, J. Math. Chem. 23, 309 (1998). 10.1023/A:1019133611148
60. See http://idea.sns.it for the N07Ddiff basis set (last accessed on 23 August 2011).
61. V. Barone, M. Biczysko, J. Bloino, M. Bornowska-Panek, I. Carnimeo, and P. Panek, Int. J. Quantum Chem. (in press).
62. A. A. Maryott and E. R. Smith, Table of Dielectric Constants of Pure Liquids, National Bureau of Standards, Circular 514, U. S. Department of Commerce, Washington, 1951.
63. H. Isogai, M. Kato, and Y. Taniguchi, Spectrochim. Acta A 60, 3135 (2004). 10.1016/j.saa.2004.02.029
64. D. M. York and M. Karplus, J. Phys. Chem. A 103, 11060 (1999). 10.1021/jp992097l
65. L. Onsager, J. Am. Chem. Soc. 58, 1486 (1936). 10.1021/ja01299a050
66. C. J. F. Bttcher and P. Bordewijk, Theory of Electric Polarization, Dielectric in time-dependent fields Vol. II (Elsevier, Amsterdam, 1978).
67. See http://riodb.ibase.aist.go.jp/riohomee.html for the experimental spectrum of pure liquid furan (last accessed on 2 May 2011).
68. 4 solution (last accessed on 29 April 2011).
69. See supplementary material at http://dx.doi.org/10.1063/1.3630920 E-JCPSA6-135-044133 for tables of harmonic frequency and IR intensity values of phenol in various solvents.