Treatment of nonlinear optical properties due to large amplitude anharmonic vibrational motions: Umbrella motion in NH3

Journal of Chemical Physics

Volumn 131, Issue 3, 2009, Pages

  Luis, Josep M ^a   Reis, Heribert ^b   Papadopoulos, Manthos ^b   Kirtman, Bernard ^c  

^a UNIVERSITY OF GIRONA   (Spain)

^b INSTITUTE OF BIOLOGY   (Greece)

^c UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ANHARMONIC; ANHARMONIC MOTIONS; FINITE FIELDS; FUTURE APPLICATIONS; LARGE AMPLITUDE; NON-LINEAR OPTICAL PROPERTIES; NUCLEAR RELAXATION; REDUCED DIMENSIONALITY; SINGLE WELL; VIBRATIONAL MOTIONS;

NONLINEAR OPTICS;

OPTICAL PROPERTIES;

AMMONIA;

ARTICLE; CHEMISTRY; KINETICS; THERMODYNAMICS; VIBRATION;

AMMONIA; KINETICS; THERMODYNAMICS; VIBRATION;

EID: 67651176199     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3171615     Document Type: Article

References (62)

1. K. Bouchouit, Z. Essaidi, S. Abed, A. Migalska-Zalas, B. Derkowska, N. Benali-Cherif, M. Mihaly, A. Meghea, and B. Sahraoui, Chem. Phys. Lett. 0009-2614 455, 270 (2008). 10.1016/j.cplett.2008.02.101
2. P. N. Butcher and D. Cotter, in The Elements of Nonlinear Optics: Cambridge Studies in Modern Optics, edited by, P. L. Night, and, W. J. Firth, (Cambridge University Press, Cambridge, 1990).
3. 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
4. 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)
5. A. J. Thorvaldsen, K. Ruud, and M. Jaszunski, J. Phys. Chem. A 1089-5639 112, 11942 (2008). 10.1021/jp806197p
6. C. C. Chou and B. Y. Jin, Theor. Chem. Acc. 1432-881X 122, 313 (2009). 10.1007/s00214-009-0516-1
7. D. M. Bishop and B. Kirtman, J. Chem. Phys. 0021-9606 95, 2646 (1991). 10.1063/1.460917
8. D. M. Bishop and B. Kirtman, J. Chem. Phys. 0021-9606 97, 5255 (1992). 10.1063/1.463806
9. D. M. Bishop, J. M. Luis, and B. Kirtman, J. Chem. Phys. 0021-9606 108, 10013 (1998). 10.1063/1.476461
10. O. Christiansen, J. Chem. Phys. 0021-9606 122, 194105 (2005). 10.1063/1.1899156 (Pubitemid 40914302)
11. O. Christiansen, J. Kongsted, M. J. Paterson, and J. M. Luis, J. Chem. Phys. 0021-9606 125, 214309 (2006). 10.1063/1.2400226 (Pubitemid 44907408)
12. D. M. Bishop, M. Hasan, and B. Kirtman, J. Chem. Phys. 0021-9606 103, 4157 (1995). 10.1063/1.469600
13. J. M. Luis, M. Duran, and J. L. Andres, J. Chem. Phys. 0021-9606 107, 1501 (1997). 10.1063/1.474503
14. J. M. Luis, J. Marti, M. Duran, J. L. Andres, and B. Kirtman, J. Chem. Phys. 0021-9606 108, 4123 (1998). 10.1063/1.475810
15. B. Kirtman, J. M. Luis, and D. M. Bishop, J. Chem. Phys. 0021-9606 108, 10008 (1998). 10.1063/1.476460
16. B. Kirtman and J. M. Luis, J. Chem. Phys. 0021-9606 128, 114101 (2008). 10.1063/1.2889950
17. J. M. Luis, M. Duran, J. L. Andres, B. Champagne, and B. Kirtman, J. Chem. Phys. 0021-9606 111, 875 (1999). 10.1063/1.479373
18. M. Torrent-Sucarrat, M. Sola, M. Duran, J. M. Luis, and B. Kirtman, J. Chem. Phys. 0021-9606 118, 711 (2003). 10.1063/1.1521725
19. M. Torrent-Sucarrat, M. Sola, M. Duran, J. M. Luis, and B. Kirtman, J. Chem. Phys. 0021-9606 116, 5363 (2002). 10.1063/1.1453953 (Pubitemid 34435839)
20. B. Champagne, J. M. Luis, M. Duran, J. L. Andres, and B. Kirtman, J. Chem. Phys. 0021-9606 112, 1011 (2000). 10.1063/1.480651
21. J. M. Luis, M. Torrent-Sucarrat, O. Christiansen, and B. Kirtman, J. Chem. Phys. 0021-9606 127, 084118 (2007). 10.1063/1.2770709 (Pubitemid 47352513)
22. M. Torrent-Sucarrat, M. Sola, M. Duran, J. M. Luis, and B. Kirtman, J. Chem. Phys. 0021-9606 120, 6346 (2004). 10.1063/1.1667465
23. J. M. Luis, M. Duran, and B. Kirtman, J. Chem. Phys. 0021-9606 115, 4473 (2001). 10.1063/1.1390525 (Pubitemid 32902698)
24. J. M. Luis, B. Champagne, and B. Kirtman, Int. J. Quantum Chem. 0020-7608 80, 471 (2000). 10.1002/1097-461X(2000)80:3<471::AID-QUA17>3.0.CO;2-B
25. M. Torrent-Sucarrat, J. M. Luis, and B. Kirtman, J. Chem. Phys. 0021-9606 122, 204108 (2005). 10.1063/1.1909031 (Pubitemid 40858470)
26. J. H. Van Vleck, Phys. Rev. 0096-8250 33, 467 (1929). 10.1103/PhysRev.33.467
27. B. Kirtman, J. Chem. Phys. 0021-9606 49, 3890 (1968). 10.1063/1.1670695
28. B. Kirtman, J. Chem. Phys. 0021-9606 75, 798 (1981). 10.1063/1.442123
29. K. Yagi, S. Hirata, and K. Hirao, Phys. Chem. Chem. Phys. 1463-9076 10, 1781 (2008). 10.1039/b719093j
30. D. M. Bishop and E. K. Dalskov, J. Chem. Phys. 0021-9606 104, 1004 (1996). 10.1063/1.470824
31. O. Quinet and B. Champagne, J. Chem. Phys. 0021-9606 109, 10594 (1998). 10.1063/1.477758 (Pubitemid 128675108)
32. N. C. Handy, S. Carter, and S. M. Colwell, Mol. Phys. 0026-8976 96, 477 (1999). 10.1080/002689799165341
33. N. Aquino, G. Campoy, and H. Yee-Madeira, Chem. Phys. Lett. 0009-2614 296, 111 (1998). 10.1016/S0009-2614(98)01017-3
34. A. Nio and C. Muoz-Caro, Computers Chem. 18, 27 (1994).
35. A. Nio and C. Muoz-Caro, Computers Chem. 19, 371 (1995).
36. D. Lauvergnat and A. Nauts, J. Chem. Phys. 0021-9606 116, 8560 (2002). 10.1063/1.1469019 (Pubitemid 34599854)
37. D. Lauvergnat, E. Baloitcha, G. Dive, and M. Desouter-Lecomte, Chem. Phys. 0301-0104 326, 500 (2006). 10.1016/j.chemphys.2006.03.012
38. X. Chapuisat, A. Nauts, and J. P. Brunet, Mol. Phys. 0026-8976 72, 1 (1991). 10.1080/00268979100100011
39. E. B. Wilson, Jr., J. C. Decius, and P. C. Cross, Molecular Vibrations (McGraw-Hill, New York, 1955).
40. M. L. Senent, Chem. Phys. Lett. 0009-2614 296, 299 (1998). 10.1016/S0009-2614(98)01052-5
41. D. J. Rush and K. B. Wiberg, J. Phys. Chem. A 1089-5639 101, 3143 (1997). 10.1021/jp9624358
42. F. Gatti, Y. Justum, M. Menou, A. Nauts, and X. Chapuisat, J. Mol. Spectrosc. 0022-2852 181, 403 (1997). 10.1006/jmsp.1996.7187
43. M. A. Harthcock and J. Laane, J. Mol. Spectrosc. 0022-2852 91, 300 (1982). 10.1016/0022-2852(82)90147-3
44. W. H. Press, S. A. Teukolsky, W. T. Vetterling, and B. P. Flannery, Numerical Recipes (Cambridge University Press, Cambridge, 1992).
45. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 03, Revision C.02, Gaussian, Inc., Wallingford CT, 2004.
46. A. J. Sadlej, Collect. Czech. Chem. Commun. 0010-0765 53, 1995 (1988).
47. A. Avramopoulos, H. Reis, J. B. Li, and M. G. Papadopoulos, J. Am. Chem. Soc. 0002-7863 126, 6179 (2004). 10.1021/ja036319b (Pubitemid 38637985)
48. V. E. Ingamells, M. G. Papadopoulos, and S. G. Raptis, Chem. Phys. Lett. 0009-2614 307, 484 (1999). 10.1016/S0009-2614(99)00542-4
49. M. Urban and A. J. Sadlej, J. Chem. Phys. 0021-9606 103, 9692 (1995). 10.1063/1.469984
50. T. Pluta and A. J. Sadlej, Chem. Phys. Lett. 0009-2614 297, 391 (1998). 10.1016/S0009-2614(98)01132-4
51. T. Pluta and A. J. Sadlej, J. Chem. Phys. 0021-9606 114, 136 (2001). 10.1063/1.1328398 (Pubitemid 32088368)
52. V. Spirko, J. Mol. Spectrosc. 0022-2852 101, 30 (1983). 10.1016/0022-2852(83)90004-8
53. T. H. Dunning, J. Chem. Phys. 0021-9606 90, 1007 (1989). 10.1063/1.456153
54. R. A. Kendall, T. H. Dunning, and R. J. Harrison, J. Chem. Phys. 0021-9606 96, 6796 (1992). 10.1063/1.462569
55. J. Pesonen, A. Miani, and L. Halonen, J. Chem. Phys. 0021-9606 115, 1243 (2001). 10.1063/1.1379752
56. T. Rajamaki, A. Miani, and L. Halonen, J. Chem. Phys. 0021-9606 118, 10929 (2003). 10.1063/1.1574784
57. T. Rajamaki, A. Miani, and L. Halonen, J. Chem. Phys. 0021-9606 118, 6358 (2003). 10.1063/1.1555801
58. S. N. Yurchenko, J. G. Zheng, H. Lin, P. Jensen, and W. Thiel, J. Chem. Phys. 0021-9606 123, 134308 (2005). 10.1063/1.2047572 (Pubitemid 41434707)
59. P. J. Davis and P. Rabinowitz, Numerical Integration (Blaisdell, London, 1967), p. 166.
60. tT, where X may be the potential energy (V) or the electronic contribution to the static electrical property, m is the maximum number of coupled modes, and t is the highest power in the expansion (M and T are included for cosmetic reasons only).
61. D. M. Bishop, J. Pipin, and B. Kirtman, J. Chem. Phys. 0021-9606 102, 6778 (1995). 10.1063/1.469150
62. U. Eckart and A. J. Sadlej, Mol. Phys. 0026-8976 99, 735 (2001). 10.1080/00268970010028845 (Pubitemid 35227724)