Hyperpolarizabilities of the methanol molecule: A CCSD calculation including vibrational corrections

Journal of Chemical Physics

Volumn 132, Issue 3, 2010, Pages

  Dutra, Adriano S ^a   Castro, Marcos A ^a   Fonseca, Tertius L ^a   Fileti, Eudes E ^b   Canuto, Sylvio ^c  

^a FEDERAL UNIVERSITY OF GOIÁS   (Brazil)

^b UNIVERSIDADE FEDERAL DO ABC   (Brazil)

^c UNIVERSITY OF SÃO PAULO   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

ANHARMONIC; ANHARMONICITIES; ELECTRON CORRELATION EFFECT; ELECTRONIC CONTRIBUTIONS; EXPERIMENTAL VALUES; GASPHASE; HARMONIC APPROXIMATION; HYPERPOLARIZABILITIES; KERR EFFECTS; METHANOL MOLECULES; NON-LINEAR OPTICAL PROPERTIES; POCKELS; RANDOM PHASE APPROXIMATIONS; SECOND HARMONIC GENERATION; SECOND HYPERPOLARIZABILITIES; TOTAL VALUES; VIBRATIONAL CORRECTIONS;

ELECTRON CORRELATIONS; ELECTRON DENSITY MEASUREMENT; HARMONIC GENERATION; KERR MAGNETOOPTICAL EFFECT; MAGNETIC FIELD EFFECTS; METHANOL; NONLINEAR OPTICS;

OPTICAL PROPERTIES;

EID: 78651467269     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3298914     Document Type: Article

References (46)

1. P. N. Prasad and D. J. Williams, Introduction to Nonlinear Optical Effects in Molecules and Polymers (Wiley, New York, 1991).
2. D. R. Kanis, M. A. Ratner, and T. J. Marks, Chem. Rev. (Washington, D.C.) 0009-2665 94, 195 (1994).
3. D. M. Burland, R. D. Miller, and C. A. Walsh, Chem. Rev. (Washington, D.C.) 0009-2665 94, 31 (1994).
4. M. A. Ratner and D. Ratner, Nanotechnology: A Gentle Introduction to the Next Big Idea (Prentice-Hall, Englewood Cliffs, NJ, 2003).
5. D. M. Bishop, Adv. Quantum Chem. 0065-3276 25, 1 (1994). 10.1016/S0065-3276(08)60017-9
6. D. M. Bishop, Adv. Chem. Phys. 0065-2385 104, 1 (1998). 10.1002/9780470141632.ch1
7. B. Kirtman, B. Champagne, and J. M. Andŕ, J. Chem. Phys. 0021-9606 104, 4125 (1996). 10.1063/1.471540
8. M. F. Costa, T. L. Fonseca, O. A. V. Amaral, and M. A. Castro, Phys. Lett. A 0375-9601 263, 186 (1999). 10.1016/S0375-9601(99)00708-2
9. B. Champagne, J. M. Luis, M. Duran, J. L. Andŕs, and B. Kirtman, J. Chem. Phys. 0021-9606 112, 1011 (2000). 10.1063/1.480651
10. U. Eckart, V. E. Ingamells, M. G. Papadopoulos, and A. J. Sadlej, J. Chem. Phys. 0021-9606 114, 735 (2001). 10.1063/1.1331358 (Pubitemid 32138507)
11. O. P. Andrade, A. Aragão, O. A. V. Amaral, T. L. Fonseca, and M. A. Castro, Chem. Phys. Lett. 0009-2614 392, 270 (2004). 10.1016/j.cplett.2004.04. 122
12. R. Pessoa, M. A. Castro, O. A. V. Amaral, and T. L. Fonseca, Chem. Phys. 0301-0104 306, 281 (2004). 10.1016/j.chemphys.2004.07.040
13. M. Torrent-Sucarrat, J. M. Luis, and B. Kirtman, J. Chem. Phys. 0021-9606 122, 204108 (2005). 10.1063/1.1909031 (Pubitemid 40858470)
14. E. Santiago, M. A. Castro, T. L. Fonseca, and P. K. Mukherjee, J. Chem. Phys. 0021-9606 128, 064310 (2008). 10.1063/1.2834220 (Pubitemid 351264570)
15. O. Loboda, R. Zalesny, A. Avramopoulos, J. M. Luis, B. Kirtman, N. Tagmatarchis, H. Reis, and M. G. Papadopoulos, J. Phys. Chem. A 1089-5639 113, 1159 (2009). 10.1021/jp808234x
16. J. M. Luis, H. Reis, M. Papadopoulos, and B. Kirtman, J. Chem. Phys. 0021-9606 131, 034116 (2009). 10.1063/1.3171615
17. A. Morita and S. Kato, J. Chem. Phys. 0021-9606 110, 11987 (1999). 10.1063/1.479167
18. Y. Luo, P. Norman, P. Macak, and H. Ågren, J. Chem. Phys. 0021-9606 111, 9853 (1999). 10.1063/1.480321
19. S. Jørgensen, M. A. Ratner, and K. V. Mikkelsen, J. Chem. Phys. 0021-9606 116, 10902 (2002). 10.1063/1.1469611 (Pubitemid 34751195)
20. P. Th. van Duijnen, A. H. de Vries, M. Swart, and F. Grozema, J. Chem. Phys. 0021-9606 117, 8442 (2002). 10.1063/1.1512278 (Pubitemid 35359162)
21. J. Kongsted, A. Osted, and K. V. Mikkelsen, J. Chem. Phys. 0021-9606 120, 3787 (2004). 10.1063/1.1642593
22. S. Canuto, K. Coutinho, and P. K. Mukherjee, Adv. Quantum Chem. 0065-3276 48, 141 (2005). 10.1016/S0065-3276(05)48010-7 (Pubitemid 43574785)
23. R. A. Mata, B. J. C. Cabral, C. Millot, K. Coutinho, and S. Canuto, J. Chem. Phys. 0021-9606 130, 014505 (2009). 10.1063/1.3054184
24. H. Shirota, K. Yoshihara, N. A. Smith, S. Lin, and S. R. Meech, Chem. Phys. Lett. 0009-2614 281, 27 (1997). 10.1016/S0009-2614(97)01230-X
25. E. E. Fileti, R. Rivelino, and S. Canuto, J. Phys. B 0953-4075 36, 399 (2003). 10.1088/0953-4075/36/2/319
26. J. -H. Guo, Y. Luo, A. Augustsson, S. Kashtanov, J. -E. Rubensson, D. K. Shuh, H. Ågren, and J. Nordgren, Phys. Rev. Lett. 0031-9007 91, 157401 (2003). 10.1103/PhysRevLett.91.157401
27. J. -W. Handgraaf, E. J. Meijer, and M. -P. Gaigeot, J. Chem. Phys. 0021-9606 121, 10111 (2004). 10.1063/1.1809595 (Pubitemid 40005750)
28. S. Patel and C. L. Brooks III, J. Chem. Phys. 0021-9606 122, 024508 (2005). 10.1063/1.1827604 (Pubitemid 41047710)
29. M. Vald́z-González, H. Saint-Martin, J. Hernández- Cobos, R. Ayala, E. Sanchez-Marcos, and I. Ortega-Blake, J. Chem. Phys. 0021-9606 127, 224507 (2007). 10.1063/1.2801538 (Pubitemid 350262213)
30. E. E. Fileti, M. A. Castro, and S. Canuto, Chem. Phys. Lett. 0009-2614 452, 54 (2008). 10.1016/j.cplett.2007.12.059
31. J. -J. Max and C. Chapados, J. Chem. Phys. 0021-9606 130, 124513 (2009). 10.1063/1.3078382
32. P. Norman, Y. Luo, and H. Ågren, J. Chem. Phys. 0021-9606 109, 3580 (1998). 10.1063/1.476954 (Pubitemid 128678262)
33. A. J. Sadlej, Theor. Chim. Acta 0040-5744 79, 123 (1991). 10.1007/BF01127101
34. R. S. Finn and J. F. Ward, Phys. Rev. Lett. 0031-9007 26, 285 (1971). 10.1103/PhysRevLett.26.285
35. D. M. Bishop and B. Kirtman, J. Chem. Phys. 0021-9606 95, 2646 (1991). 10.1063/1.460917
36. D. M. Bishop and B. Kirtman, J. Chem. Phys. 0021-9606 97, 5255 (1992). 10.1063/1.463806
37. D. M. Bishop, J. M. Luis, and B. Kirtman, J. Chem. Phys. 0021-9606 108, 10013 (1998). 10.1063/1.476461
38. O. Christiansen, A. Halkier, H. Kock, P. Jørgensen, and T. Helgaker, J. Chem. Phys. 0021-9606 108, 2801 (1998). 10.1063/1.475671
39. C. Hättig, O. Christiansen, H. Kock, and P. Jørgensen, Chem. Phys. Lett. 0009-2614 269, 428 (1997). 10.1016/S0009-2614(97)00311-4
40. C. Hättig, O. Christiansen, and P. Jørgensen, Chem. Phys. Lett. 0009-2614 282, 139 (1998). 10.1016/S0009-2614(97)01227-X
41. DALTON, a molecular electronic structure program, Release 2.0 (2005), see http://www.kjemi.uio.no/software/dalton/dalton.html.
42. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN03, Revision C.02, Gaussian, Inc., Pittsburgh, PA, 2004.
43. W. J. Hehre, L. Radom, P. R. Schleyer, and J. A. Pople, Ab Initio Molecular Theory (Wiley, New York, 1986).
44. A. Serrallach, R. Meyer, and Hs. H. Gunthard, J. Mol. Spectrosc. 0022-2852 52, 94 (1974). 10.1016/0022-2852(74)90008-3
45. Y. -H. Wang, C. -K. Wang, and Y. Luo, J. Mol. Struct.: THEOCHEM 0166-1280 717, 223 (2005). 10.1016/j.theochem.2004.12.023 (Pubitemid 40348656)
46. Molecular Constants, Landolt-Börnstein, New Series, Group II, Vol. 17, edited by, K. -H. Hellwege, (Springer, New York, 1982).