An improved third order dipole moment surface for methane

Journal of Molecular Spectroscopy

Volumn 291, Issue , 2013, Pages 77-84

  Cassam Chenai P ^a   Lievin J ^b  

^a UNIVERSITÉ DE NICE SOPHIA ANTIPOLIS   (France)

^b UNIVERSITÉ LIBRE DE BRUXELLES   (Belgium)

Author keywords

Dipole moment surface; Generalized mean field configuration interaction; Methane

Indexed keywords

DIPOLE MOMENT; GROUND STATE; METHANE; QUANTUM CHEMISTRY; SYNCHROTRONS;

CONFIGURATION INTERACTION METHOD; CONFIGURATION INTERACTIONS; DIPOLE MOMENT SURFACES; EXCITED VIBRATIONAL STATE; EXPERIMENTAL UNCERTAINTY; GENERALIZED PERTURBATION THEORIES; MULTI REFERENCE CONFIGURATION INTERACTIONS; VIBRATIONAL GROUND STATE;

PERTURBATION TECHNIQUES;

EID: 84922093711     PISSN: 00222852     EISSN: 1096083X     Source Type: Journal    
DOI: 10.1016/j.jms.2013.07.004     Document Type: Article

References (73)

1. H. Wei Infrared Physics & Technology 41 2000 313 (and therein)
2. V.G. Kunde, F.M. Flasar, D.E. Jennings, B. Bézard, D.F. Strobel, B.J. Conrath, and et al. Science 365 2004 1582
3. F.M. Flasar, R.K. Achterberg, B.J. Conrath, J.C. Pearl, G.L. Bjoraker, D.E. Jennings, P.N. Romani, A.A. Simon-Miller, V.G. Kunde, C.A. Nixon, B. Bézard, G.S. Orton, L.J. Spilker, J.A. Spencer, P.G.J. Irwin, N.A. Teanby, T.C. Owen, J. Brasunas, M.E. Segura, R.C. Carlson, A. Mamoutkine, P.J. Gierasch, P.J. Schinder, M.R. Showalter, C. Ferrari, A. Barucci, R. Courtin, A. Coustenis, T. Fouchet, D. Gautier, E. Lellouch, A. Marten, R. Prangé, D.F. Strobel, S.B. Calcutt, P.L. Read, F.W. Taylor, N. Bowles, R.E. Samuelson, M.M. Abbas, F. Raulin, P. Ade, S. Edgington, S. Pilorz, B. Wallis, and E.H. Wishnow Science 307 2005 1247
4. F.M. Flasar, R.K. Achterberg, B.J. Conrath, P.J. Gierasch, V.G. Kunde, C.A. Nixon, G.L. Bjoraker, D.E. Jennings, P.N. Romani, A.A. Simon-Miller, B. Bézard, P.G.J. Irwin, N.A. Teanby, J. Brasunas, J.C. Pearl, M.E. Segura, R.C. Carlson, A. Mamoutkine, P.J. Schinder, A. Barucci, R. Courtin, A. Coustenis, T. Fouchet, D. Gautier, E. Lellouch, A. Marten, R. Prangé, S. Vinatier, D.F. Strobel, S.B. Calcutt, P.L. Read, F.W. Taylor, N. Bowles, R.E. Samuelson, G.S. Orton, L.J. Spilker, T.C. Owen, J. Spencer, M.R. Showalter, C. Ferrari, M.M. Abbas, F. Raulin, S. Edgington, P. Ade, and E.H. Wishnow Science 308 2005 975
5. A. Coustenis, A. Negrão, A. Salama, B. Schulz, E. Lellouch, P. Rannou, P. Drossart, T. Encrenaz, B. Schmitt, V. Boudon, and A. Nikitin Icarus 180 2006 176
6. P.G.J. Irwin, C. de Bergh, R. Courtin, B. Bézard, N.A. Teanby, G.R. Davis, L.N. Fletcher, G.S. Orton, S.B. Calcutt, D. Tice, and J. Hurley Icarus 220 2012 369
7. Lelouch, and et al. Astron. Astrophys. 518 2010 L152
8. T.R. Geballe, S.R. Kulkarni, C.E. Woodward, and G.C. Sloan Astrophys. J. 467 1996 L101
9. F. Allard, P.H. Hauschildt, I. Baraffe, and G. Chabrier Astrophys. J. 465 1996 L123
10. M.R. Swain, G. Tinetti, G. Vasisht, P. Deroo, C. Griffith, J. Bouwman, Pin Chen, Y. Yung, A. Burrows, L.R. Brown, J. Matthews, J.F. Rowe, R. Kuschnig, and D. Angerhausen Astrophys. J. 704 2009 1616
11. E.H. Wishnow, G.S. Orton, I. Ozier, and H.P. Gush J. Quant. Spectrosc. Radiat. Transfer 103 2007 102
12. S. Albert, S. Bauerecker, V. Boudon, L.R. Brown, J.-P. Champion, M. Loëte, A. Nikitin, and M. Quack Chem. Phys. 356 2009 131
13. V. Boudon, O. Pirali, P. Roy, J.-B. Brubach, L. Manceron, and J. Vander Auwera J. Quant. Spectrosc. Radiat. Transfer 111 2010 1117
14. L.R. Brown J. Quant. Spectrosc. Radiat. Transfer 96 2005 251 270
15. D.L. Gray, and A.G. Robiette Mol. Phys. 37 1979 1901
16. T.J. Lee, J.M.L. Martin, and P.R. Taylor J. Chem. Phys 102 1995 254
17. D.W. Schwenke, and H. Partridge Spectr. Acta A 57 2001 887
18. D.W. Schwenke Spectr. ActaA 58 2002 849 861
19. R. Marquardt, and M. Quack J. Chem. Phys 109 1998 10628
20. R. Marquardt, and M. Quack J. Phys. Chem. 108 2004 3166
21. C. Oyanagi, K. Yagi, T. Taketsugu, and K. Hirao J. Chem. Phys 124 2006 064311
22. A.V. Nikitin, M. Rey, and Vl.G. Tyuterev Chem. Phys. Lett. 501 2011 179
23. M. Rey, A.V. Nikitin, Vl. G. Tyuterev, J. Mol. Spectrosc. (2013) http://dx.doi.org/10.1016/j.jms.2013.04.003.
24. M. Rey, A.V. Nikitin, and Vl.G. Tyuterev Phys. Chem. Chem. Phys. 15 2013 10049
25. S.N. Yurchenko, J. Tennyson, R.J. Barber, W. Thiel, J. Mol. Spectrosc. (2013) http://dx.doi.org/10.1016/j.jms.2013.05.014.
26. R.J. Duchovic, W.L. Hase, and H.B. Schlegel J. Phys. Chem. 88 1984 1339
27. R. Dawes, D.L. Thompson, A.F. Wagner, and M. Minkoff J. Chem. Phys 126 2008 084107
28. P. Cassam-Chenaï, Y. Bouret, M. Rey, S.A. Tashkun, A.V. Nikitin, and VL.G. Tyuterev Int. J. Quantum Chem. 2201-2220 2012 112
29. P. Cassam-Chenaï, and J. Liévin J. Chem. Phys 136 2012 174309 (and supplementary material)
30. Yu. Hua-Gen J. Chem. Phys 121 2004 6334
31. J. Wu, X. Huang, S. Carter, and J.M. Bowman Chem. Phys. Lett. 426 2006 285
32. E. Mátyus, J. Šimunek, and A.G. Császár J. Chem. Phys 131 2009 074106
33. M. Rey, A.V. Nikitin, and V.G. Tyuterev J. Chem. Phys 136 2012 244106
34. X.G. Wang, and T. Carrington J. Chem. Phys. 138 2013 104106
35. P. Cassam-Chenaï, and J. Liévin Int. J. Quantum Chem. 93 2003 245 264
36. P. Cassam-Chenaï, and J. Liévin J. Comput. Chem. 27 2006 627 640
37. D. Bégué, C. Pouchan, N. Gohaud, P. Cassam-Chenaï, and J. Liévin J. Chem. Phys. 127 2007 164115 164124
38. P. Cassam-Chenaï, Yohann Scribano, and Jacques Liévin Chem. Phys. Lett. 466 2008 16
39. P. Cassam-Chenaï, and A. Ilmane J. Math. Chem. 50 2012 652
40. https://forge.oca.eu/trac/conviv.
41. A. Kratzer Z. Physik 3 1920 289
42. P. Morse Phys. Rev. 34 1929 57 64
43. G. Pöschl, and E.Z. Teller Z. Physik 83 1933 143
44. P. Cassam-Chenaï J. Math. Chem. 49 2011 821
45. P. Cassam-Chenaï J. Quant. Spectrosc. Radiat. Transfer 82 2003 251 277
46. M. Loete Can. J. Phys. 66 1988 17
47. A. Mourbat, A. Aboumajd, and M. Loete J. Mol. Spectrosc. 190 1998 198
48. H. Hollenstein, R.R. Marquardt, M. Quack, and M.A. Suhm J. Chem. Phys. 101 1994 3588
49. R. Signorell, R. Marquardt, M. Quack, and M.A. Suhm Mol. Phys. 89 1996 297
50. T.H. Dunning J. Chem. Phys. 90 1989 1007
51. R. Gdanitz, and R. Ahlrichs Chem. Phys. Lett. 143 1988 413
52. R. Warmbier, R. Schneider, A.R. Sharma, B.J. Braams, J.M. Bowman, and P.H. Hauschildt A&A 495 2009 655 661
53. A.V. Nikitin, M. Rey, and Vl.G. Tuyterev Chem. Phys. Lett. 565 2013 5
54. P. A Limacher, P.W. Ayers, P.A. Johnson, S. De Baerdemacker, D. Van Neck, and P. Bultinck J. Chem. Theory Comput. 9 2013 1394 1401
55. K. Fox Phys. Rev. Lett. 27 1971 233
56. J.K.G. Watson J. Mol. Spectrosc. 40 1971 536
57. I. Ozier Phys. Rev. Lett. 27 1971 1329
58. I. Ozier, A. Rosenberg, and D.B. Litvin J. Mol. Spectrosc. 58 1975 39
59. I. Ozier, and A. Rosenberg J. Chem. Phys 69 1978 5203
60. V.M. Mikhailov, M.V. Mikhailova, M.A. Smirnov, Proceedings of SPIE, in: G.G. Matvienko, M.V. Panchenko, (Eds.), 7th international Symposium on Atmospheric and Ocean Optics, vol. 4341, 2000, p. 55.
61. J.K.G. Watson Mol. Phys. 19 1970 465 487
62. C. Eckart Phys. Rev. 47 1935 552
63. C. Eckart Phys. Rev. 46 1934 383
64. W.H. Shaffer J. Mol. Spectrosc. 1 1957 69
65. H.-J. Werner, and P.J. Knowles J. Chem. Phys. 89 1988 5803
66. P.J. Knowles, and H.-J. Werner Chem. Phys. Lett. 115 1985 259
67. D.E. Woon, and T.H. Dunning Jr. J. Chem. Phys. 103 1955 4572
68. R.A. Kendall, and T.H. Dunning Jr. J. Chem. Phys. 96 1992 6796
69. MOLPRO, version 2009.1, a package of ab initio programs, H.-J. Werner, P.J. Knowles, R. Lindh, F.R. Manby, M. Schütz, P. Celani, T. Korona, A. Mitrushenkov, G. Rauhut, T.B. Adler, R.D. Amos, A. Bernhardsson, A. Berning, D.L. Cooper, M.J.O. Deegan, A.J. Dobbyn, F. Eckert, E. Goll, C. Hampel, G. Hetzer, T. Hrenar, G. Knizia, C. Köppl, Y. Liu, A.W. Lloyd, R.A. Mata, A.J. May, S.J. McNicholas, W. Meyer, M.E. Mura, A. Nicklass, P. Palmieri, K. Pflúger, R. Pitzer, M. Reiher, U. Schumann, H. Stoll, A.J. Stone, R. Tarroni, T. Thorsteinsson, M. Wang, A. Wolf, see < http://www.molpro.net >.
70. P. Cassam-Chenaï, G. Rousseau, Y. Bouret, A. Ilmane, M. Rey (in press).
71. L.S. Rothman, I.E. Gordon, A. Barbe, D. Chris Benner, P.F. Bernath, M. Birk, V. Boudon, L.R. Brown, A. Campargue, J.-P. Champion, K. Chance, L.H. Coudert, V. Dana, V.M. Devi, S. Fally, J.-M. Flaud, R.R. Gamache, A. Goldmanm, D. Jacquemart, I. Kleiner, N. Lacome, W.J. Lafferty, J.-Y. Mandin, S.T. Massie, S.N. Mikhailenko, C.E. Miller, N. Moazzen-Ahmadi, O.V. Naumenko, A.V. Nikitin, J. Orphal, V.I. Perevalov, A. Perrin, A. Predoi-Cross, C.P. Rinsland, M. Rotger, M. Šimečkovà, M.A.H. Smith, K. Sung, S.A. Tashkun, J. Tennyson, R.A. Toth, A.C. Vandaele, and J. Vander Auwera J. Quant. Spectrosc. Radiat. Transfer 110 2009 533 572
72. P. Cassam-Chenaï, and F. Patras J. Math. Chem. 44 2008 938 966
73. P. Cassam-Chenaï, F. Patras, Guillaume Dhont (in press).