CASPT2 and CCSD(T) calculations of dipole moments and polarizabilities of acetone in excited states

Molecular Physics

Volumn 110, Issue 18, 2012, Pages 2219-2237

  Pateka, Luká F ^a   Melicherk, Miroslav ^a   Neogrády, Pavel ^a   Urban, Miroslav ^a,b  

^a Faculty of Natural Sciences   (Slovakia)

^b SLOVAK UNIVERSITY OF TECHNOLOGY   (Slovakia)

Author keywords

acetone; CASPT2; CASSCF; CCSD(T); dipole moment; electric properties; excited states; FFPT; finite field; hyperpolarizability; polarizability

Indexed keywords

CAS-SCF; CASPT2; CCSD; FFPT; FINITE-FIELD; HYPER-POLARIZABILITY; POLARIZABILITIES;

ACETONE; CESIUM; DIPOLE MOMENT; ELECTRIC PROPERTIES; ELECTRONIC STRUCTURE; EXCITATION ENERGY; GEOMETRY; GROUND STATE; RYDBERG STATES;

EXCITED STATES;

EID: 84867034066     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268976.2012.668970     Document Type: Article

References (87)

1. T.C. Steimle, J. Gengler and P.J. Hodges, J. Chem. Phys. 121, 12303 (2004).
2. F. Shimizu, J. Chem. Phys. 51, 2754 (1969).
3. R.G. Shulman and C.H. Townes, Phys. Rev. 77, 500 (1950).
4. D.E. Freeman and W. Klemperer, J. Chem. Phys. 40, 604 (1964).
5. S.G. Boxer, J. Phys. Chem. B 113, 2972 (2008).
6. R.M. Hochstrasser, Acc. Chem. Res. 6, 263 (1972).
7. W. Liptay, Angew. Chem. Int. Ed. 8, 177 (1969).
8. J. Tayama, T. Iimori and N. Ohta, J. Chem. Phys. 131, 244509 (2009).
9. G. Köhler and K. Rechthaler, Pure Appl. Chem. 65, 1647 (1993).
10. M. Hof, in Applied Fluorescence in Chemistry, Biology and Medicine, edited by W. Rettig, B. Strehmel, S. Schrader, and H. Seifert (Springer, Berlin, 1999), pp. 439-456.
11. J. Sýkora, P. Kapusta, V. Fidler and M. Hof, Langmuir 18, 571 (2002).
12. X.-Y. Li, F.-C. He, K.-X. Fu and W. Liu, J. Theor. Comput. Chem. 9 (Supp. 1), 23 (2010).
13. Y.-K. Li, Q. Zhu, X.-Y. Li, K.-X. Fu, X.-J. Wang and X.-M. Cheng, J. Phys. Chem. A 115, 232 (2011).
14. Y.-K. Li, H.-Y. Wu, Q. Zhu, K.-X. Fu and X.-Y. Li, Comput. Theor. Chem. 971, 65 (2011).
15. B. Bagchi, D.W. Oxtoby and G.R. Fleming, Chem. Phys. 86, 257 (1984).
16. I. Rips, J. Klafter and J. Jortner, J. Chem. Phys. 88, 3246 (1988).
17. I. Rips, J. Klafter and J. Jortner, J. Chem. Phys. 89, 4288 (1988).
18. A.S.R. Koti and N. Periasamy, J. Fluoresc. 10, 177 (2000).
19. W.R. Ware, S.K. Lee, G.J. Brant and P.P. Chow, J. Chem. Phys. 54, 4729 (1971).
20. G. Brancato, N. Rega and V. Barone, Chem. Phys. Lett. 453, 202 (2008).
21. A. Chatterjee, Int. J. Quant. Chem. 1114, 3821 (2011).
22. Q.L. Zhou, J.R. Heflin, K.Y. Wong, O. Zamani- Khamiri and A.F. Garito, Phys. Rev. A 43, 1673 (1991).
23. D.C. Rodenberger, J.R. Heflin and A.F. Garito, Nature 359, 309 (1992).
24. L. Bilot and A. Kawski, Z. Naturforsch. A 17, 621 (1962).
25. L. Bilot and A. Kawski, Z. Naturforsch. A 18, 10 (1963).
26. N.S. Bayliss and E.G. McRae, J. Phys. Chem. 58, 1002 (1954).
27. E.G. McRae, J. Phys. Chem. 61, 562 (1957).
28. Y. Ooshika, J. Phys. Soc. Jpn. 9, 594 (1954).
29. E. Lippert, Z. Naturforsch. A 10, 541 (1955).
30. E. Lippert, Angew. Chem. 73, 695 (1961).
31. N. Mataga, Y. Kaifu and M. Koizumi, Bull. Chem. Soc. Jpn. 29, 465 (1956).
32. T. Abe, Bull. Chem. Soc. Jpn. 54, 327 (1981).
33. T. Abe and I. Iweibo, Bull. Chem. Soc. Jpn. 58, 3415 (1985).
34. J. Czekella, Chimia 15, 26 (1961).
35. M.P. De Haas and J.M. Warman, Chem. Phys. 73, 35 (1982).
36. J. Czekella, Z. Elektrochem. 64, 1221 (1961).
37. A. Rebane, M. Drobizhev, N.S. Makarov, E. Beuerman, S. Tillo and T. Hughes, J. Lumin. 130, 1619 (2010).
38. J.D. Swalen and C.C. Costain, J. Chem. Phys. 31, 1562 (1959).
39. R.D. Nelson, D.R. Lide and A.A. Maryott, Selected Values of Electric Dipole Moments for Molecules in the Gas Phase (National Standard Reference Data Series - National Bureau of Standards 10, Washington, DC, 1967), p. 51.
40. H.A. Stuart, in Landolt-Börnstein Zahlenwerte and Funktionen, Vol. 1, Part 3, edited by A. Eucken and K. H. Hellwege (Springer-Verlag, Berlin, 1951), Vol. 1.
41. J. Applequist, J.R. Carl and K.-K. Fung, J. Am. Chem. Soc. 94, 2952 (1972).
42. R. Nelson and L. Pierce, J. Mol. Spectrosc. 18, 344 (1965).
43. G. Graner, E. Hirota, K. Kuchitsu and T. Iijima, editors, Landolt-Börnstein Numerical Data and Functional Relationships in Science and Technology. Structure data of free polyatomic molecules II/25C Molecules Containing Three or Four Carbon Atoms. (Springer-Verlag, New York, 2000), p. 489.
44. T. Abe, Bull. Chem. Soc. Jap. 39, 936 (1966).
45. C. Angeli, S. Borini, L. Ferrighi and R. Camiraglia, J. Mol. Struc.-THEOCHEM 718, 55 (2005).
46. C. Angeli, S. Borini, L. Ferrighi and R. Camiraglia, J. Chem. Phys. 122, 114304 (2005).
47. C. Angeli, S. Borini and R. Camiraglia, Theor. Chem. Acct. 111, 352 (2004).
48. B.O. Roos, K. Andersson, M. Fülscher, P.-Å. Mamlqvist and L. Serrano-Andrés, in Advances in Chemical Physics: New Methods in Computational Quantum Mechanics, edited by I. Prigogine and S. A. Rice (John Wiley & Sons, New York, 1996), Vol. 93, pp. 219-331.
49. E.W.-G. Diau, C. Kötting, T.I. Sølling and A.H. Zewail, ChemPhysChem 3, 57 (2002).
50. M. Merchán, B.O. Roos, R. McDiarmid and X. Xing, J. Chem. Phys. 104, 1791 (1996).
51. S.R. Gwaltney and R.J. Bartlett, Chem. Phys. Lett. 241, 26 (1966).
52. F. Aquilante, L. De Vico, N. Ferré, G. Ghigo, P.- Å. Malmqvist, P. Neogrády, T.B. Pedersen, M. Pitoňák, M.P. Reiher, B.O. Roos, L. Serrano-Andrés, M. Urban, V. Veryazov and R. Lindh, J. Comput. Chem. 31, 224 (2010).
53. M. Urban, P. Neogrády, J. Raab and G.H.F. Diercksen, Collect. Czech. Chem. Commun. 63, 1409 (1998).
54. P. Neogrády, M. Medveď, I. Cǎernušák and M. Urban, Mol. Phys. 100, 541 (2002).
55. L. Ferrighi, L. Frediani and K. Ruud, J. Chem. Phys. 132, 024107 (2010).
56. A. Hellweg, J. Chem. Phys. 134, 064103 (2011).
57. J. Olsen and P. Jørgensen, in Modern Electronic Structure Theory, edited by D. Yarkony (World Scientific, Singapore, 1995), Vol. 2, pp. 857-990.
58. J.F. Stanton and R.J. Bartlett, J. Chem. Phys. 98, 7029 (1993).
59. A. Bag, P.U. Manohar, N. Vaval and S. Pal, J. Chem. Phys. 131, 024102 (2009).
60. X. Li and J. Paldus, J. Chem. Phys. 119, 5320 (2003).
61. J. Pittner, J. Chem. Phys. 118, 10876 (2003).
62. R.A. Kendall, T.H. Dunning and R.J. Harrison, J. Chem. Phys. 96, 6796 (1992).
63. D.P. Shelton and J.E. Rice, Chem. Rev. 94, 3 (1994).
64. A.D. Buckingham, Adv. Chem. Phys. 12, 107 (1967).
65. H.A. Kurtz and D.S. Dudis, in Reviews in Computational Chemistry, edited by K.B. Lipkowitz and D.B. Boyd (John Wiley & Sons, New York, 1998), Vol. 12, pp. 241-279.
66. H.D. Cohen and C.C.J. Roothaan, J. Chem. Phys. 43, S34 (1965).
67. G. Maroulis, J. Phys. Chem. 94, 1182 (1990).
68. H. Rutihauser, Numer. Math. 5, 48 (1963).
69. M. Medveď, M. Stachová, D. Jacquemin, J.-M. André and E.A. Perpète, J. Mol. Struc.-THEOCHEM 847, 39 (2007).
70. M. Baba and I. Hanazaki, Chem. Phys. Lett. 103, 93 (1983).
71. M. Baba and I. Hanazaki, J. Chem. Phys. 82, 3938 (1983).
72. M. Dallos, T. Müller, H. Lischka and R. Shepard, J. Chem. Phys. 114, 746 (2001).
73. G. Herzberg, Molecular Spectra and Molecular Structure III. Electronic Spectra and Electronic Structure of Polyatomic Molecules (Van Nostrand, New York, 1966), p. 745.
74. E.H. van Veen, W.L. van Dijk and H.H. Brongersma, Chem. Phys. 16, 337 (1976).
75. R.H. Huebner, R.J. Cellota, S.R. Mielczarek and C.E. Kuyatt, J. Chem. Phys. 59, 5434 (1973).
76. C.R. Brundle, M.B. Robin, N.A. Kuebler and H. Basch, J. Am. Chem. Soc. 94, 1451 (1972).
77. M. Nobre, A. Fernandes, F. Ferreira da Silva, R. Antunes, D. Almeida, V. Kokhan, S.V. Hoffman, N.J. Mason, S. Eden and P. Limǎo-Vieira, Phys. Chem. Chem. Phys. 10, 550 (2008).
78. K.N. Walzl, C.F. Koerting and A. Kuppermann, J. Chem. Phys. 87, 3796 (1987).
79. M. Lepage, M. Michaud and L. Sanche, J. Chem. Phys. 112, 6707 (2000).
80. S.N. Thakur, D. Guo, T. Kundu and L. Goodman, Chem. Phys. Lett. 199, 335 (1992).
81. H. Zuckermann, B. Schmitz and Y. Haas, J. Phys. Chem. 93, 4083 (1989).
82. M.R.J. Hachey, P.J. Bruna and F. Grein, J. Phys. Chem. 99, 8050 (1995).
83. M.R.J. Hachey and F. Grein, Chem. Phys. Lett. 256, 179 (1996).
84. M. Merchán and B.O. Roos, Theor. Chim. Acta 92, 227 (1995).
85. M. Urban and A.J. Sadlej, Theor. Chim. Acta 78, 189 (1990).
86. S. Klein, E. Kochanski, A. Strich and A.J. Sadlej, Theor. Chim. Acta 94, 75 (1996).
87. J. Páleni'ková, M. Kraus, P. Neogrády, V. Kellò and M. Urban, Mol. Phys. 106, 2333 (2008).