Vibrational transition moments of CH4 from first principles

Journal of Molecular Spectroscopy

Volumn 291, Issue , 2013, Pages 69-76

  Yurchenko, Sergei N ^a   Tennyson, Jonathan ^a   Barber, Robert J ^a   Thiel, Walter ^b  

^a UNIVERSITY COLLEGE LONDON   (United Kingdom)

^b MAX PLANCK INSTITUT FÜR KOHLENFORSCHUNG   (Germany)

Author keywords

Dipole moment; Intensity; IR; Methane; Transition dipole; Vibration

Indexed keywords

ELECTRIC DIPOLE MOMENTS; IRIDIUM; METHANE; NUMERICAL METHODS; POTENTIAL ENERGY; QUANTUM CHEMISTRY;

FIRST PRINCIPLES; GROUND ELECTRONIC STATE; INTENSITY; ORDER POLYNOMIALS; TRANSITION DIPOLE; VIBRATION; VIBRATIONAL BANDS; VIBRATIONAL TRANSITIONS;

DIPOLE MOMENT;

EID: 84965020614     PISSN: 00222852     EISSN: 1096083X     Source Type: Journal    
DOI: 10.1016/j.jms.2013.05.014     Document Type: Article

References (78)

1. B.M. Dinelli, S. Miller, N. Achilleos, H.A. Lam, M. Cahill, J. Tennyson, M.F. Jagod, T. Oka, J.C. Hilico, and T.R. Geballe Icarus 126 1997 107 125
2. M.R. Swain, G. Vasisht, and G. Tinetti Nature 452 2008 329 331
3. J.P. Beaulieu, G. Tinetti, D. Kipping, I. Ribas, R.J. Barber, J.Y.-K. Cho, I. Polichtchouk, J. Tennysson, S.N. Yurchenko, C.A. Griffith, I. Waldmann, S. Miller, S. Carey, O. Mousis, S.J. Fossey, and A. Aylward Astrophys. J. 731 2011 16
4. T.R. Geballe, S.R. Kulkarni, C.E. Woodward, and G.C. Sloan Astrophys. J. 467 1996 101 104 10.1086/310203
5. R.J. Duchovic, W.L. Hase, and H.B. Schlegel J. Chem. Phys. 88 1984 1339 1347 10.1021/j150651a021
6. T.J. Lee, J.M.L. Martin, and P.R. Taylor J. Chem. Phys. 102 1995 254 261 10.1063/1.469398
7. D.W. Schwenke, and H. Partridge Spectra Chim. Acta A 57 2001 887 895 10.1016/S1386-1425(00)00451-0
8. R. Marquardt, and M. Quack J. Phys. Chem. A 108 2004 3166 3181 10.1021/jp037305v
9. C. Oyanagi, K. Yagi, T. Taketsugu, and K. Hirao J. Chem. Phys. 124 2006 064311 10.1063/1.2162891
10. V. Nikitin, M. Rey, and V.G. Tyuterev Chem. Phys. Lett. 501 2011 179 186 10.1016/j.cplett.2010.11.008
11. R. Warmbier, R. Schneider, A.R. Sharma, B.J. Braams, J.M. Bowman, and P.H. Hauschildt Astron. Astrophys. 495 2009 655 661 10.1051/0004-6361:200810983
12. P. Cassam-Chenai, and J. Lievin J. Chem. Phys. 136 2012 174309 10.1063/1.4705278
13. A.V. Nikitin, M. Rey, and V.G. Tyuterev Chem. Phys. Lett. 565 2013 5 11 10.1016/j.cplett.2013.02.022 http://www.sciencedirect.com/science/article/pii/S0009261413002169
14. H. Lin, S.-G. He, X.-G. Wang, L.-F. Yuan, H. Burger, J.-F. D'Eu, N. Reuter, and W. Thiel Phys. Chem. Chem. Phys. 3 2001 3506 3517 10.1039/B104487G
15. S.N. Yurchenko, M. Carvajal, H. Lin, J.J. Zheng, W. Thiel, and P. Jensen J. Chem. Phys. 122 2005 104317 10.1063/1.1862620
16. M. Rey, A. Nikitin, and V.G. Tyuterev Phys. Chem. Chem. Phys. 2013 10.1039/C3CP50275A
17. J.C. Hilico, M. Loete, and L.R. Brown J. Mol. Spectrosc. 111 1985 119 137 10.1016/0022-2852(85)90075-X
18. L.R. Brown, M. Loëte, and J. Hilico J. Mol. Spectrosc. 133 1989 273 311 10.1016/0022-2852(89)90194-X
19. J.C. Hilico, M. Loëte, and L.R. Brown J. Mol. Spectrosc. 152 1992 229 251 10.1016/0022-2852(92)90134-A
20. J.C. Hilico, G.S. Baronov, D.K. Bronnikov, S.A. Gavrikov, I.I. Nikolaev, V.D. Rusanov, and Y.G. Filimonov J. Mol. Spectrosc. 161 1993 435 444 10.1006/jmsp.1993.1249
21. J.C. Hilico, J.-P. Champion, S. Toumi, V.G. Tyuterev, and S.A. Tashkun J. Mol. Spectrosc. 168 1994 455 476 10.1006/jmsp.1994.1293
22. O. Ouardi, J.C. Hilico, M. Loëte, and L.R. Brown J. Mol. Spectrosc. 180 1996 311 322 10.1006/jmsp.1996.0254
23. A. Mourbat, A. Aboumajd, and M. Loete J. Mol. Spectrosc. 190 1998 198 212 10.1006/jmsp.1998.7575
24. L. Fejard, J.-P. Champion, J.M. Jouvard, L.R. Brown, and A.S. Pine J. Mol. Spectrosc. 201 2000 83 94 10.1006/jmsp.2000.8065
25. J.C. Hilico, O. Robert, M. Loëte, S. Toumi, A.S. Pine, and L.R. Brown J. Mol. Spectrosc. 208 2001 1 13 10.1006/jmsp.2001.8364
26. O. Robert, J.C. Hilico, M. Loëte, J.-P. Champion, and L.R. Brown J. Mol. Spectrosc. 209 2001 14 23 10.1006/jmsp.2001.8380
27. S. Albert, S. Bauerecker, V. Boudon, L.R. Brown, J.P. Champion, M. Loëte, A. Nikitin, and M. Quack Chem. Phys. 356 2009 131 146 10.1016/j.chemphys.2008.10.019
28. S.N. Yurchenko, W. Thiel, and P. Jensen J. Mol. Spectrosc. 245 2007 126 140 10.1016/j.jms.2007.07.009
29. S.N. Yurchenko, M. Carvajal, A. Yachmenev, W. Thiel, and P. Jensen J. Quant. Spectrosc. Radiat. Trans. 111 2010 2279 2290 10.1016/j.jqsrt.2010.03.008
30. R.I. Ovsyannikov, W. Thiel, S.N. Yurchenko, M. Carvajal, and P. Jensen J. Chem. Phys. 129 2008 044309 10.1063/1.2956488
31. A. Yachmenev, S.N. Yurchenko, P. Jensen, O. Baum, T.F. Giesen, and W. Thiel Phys. Chem. Chem. Phys. 12 2010 8387 8397 10.1039/c002803g
32. A. Yachmenev, S.N. Yurchenko, P. Jensen, and W. Thiel J. Chem. Phys 134 2011 244307 10.1063/1.3599927
33. A. Yachmenev, S.N. Yurchenko, T. Ribeyre, and W. Thiel J. Chem. Phys 135 2011 074302 10.1063/1.3624570
34. S.N. Yurchenko, R.J. Barber, and J. Tennyson Mon. Not. R. Astron. Soc. 413 2011 1828 1834 10.1111/j.1365-2966.2011.18261.x
35. J.P. Beaulieu, D.M. Kipping, V. Batista, G. Tinetti, I. Ribas, S.C.J.A. Noriega-Crespo, C.A. Griffith, G. Campanella, S. Dong, J. Tennyson, R.J. Barber, P. Deroo, S.J. Fossey, D. Liang, M.R. Swain, and Y. Yung Mon. Not. R. Astron. Soc. 409 2010 963 974
36. D.S. Underwood, J. Tennyson, and S. Yurchenko Phys. Chem. Chem. Phys. 15 2013 10118 10125 10.1039/c3cp50303h
37. O.L. Polyansky, I.N. Kozin, P. Maĺyszek, J. Koput, J. Tennyson, and S.N. Yurchenko J. Phys. Chem. A 2013 10.1021/jp401216g
38. C. Sousa-Silva, S.N. Yurchenko, and J. Tennyson J. Mol. Spectrosc. 288 2013 28 37 10.1016/j.jms.2013.04.002
39. X.G. Wang, and T. Carrington J. Chem. Phys. 121 2004 2937 2954 10.1063/1.1767093
40. X.G. Wang, and T. Carrington J. Chem. Phys. 119 2003 101 117 10.1063/1.1574016
41. X.G. Wang, and T. Carrington J. Chem. Phys. 118 2003 6946 6956 10.1063/1.1554735
42. X.G. Wang, and T. Carrington J. Chem. Phys. 118 2003 6260 6263 10.1063/1.1557455
43. S. Carter, H.M. Shnider, and J.M. Bowman J. Chem. Phys. 110 1999 8417 8423 10.1063/1.478750
44. S. Carter, and J.M. Bowman J. Phys. Chem. A 104 2000 2355 2361 10.1021/jp991723b
45. J. Wu, X. Huang, S. Carter, and J.M. Bowman Chem. Phys. Lett. 426 2006 285 289 10.1016/j.cplett.2006.06.024
46. A. Chakraborty, D.G. Truhlar, J.M. Bowman, and S. Carter J. Chem. Phys. 121 2004 2071 2084 10.1063/1.1759627
47. E. Mátyus, G. Czakó, and A.G. Császár J. Chem. Phys. 130 2009 134112 10.1063/1.3076742
48. L. Halonen J. Chem. Phys. 106 1997 831 845 10.1063/1.473228
49. J. Xie, and J. Tennyson Mol. Phys. 100 2002 1615 1622
50. J. Xie, and J. Tennyson Mol. Phys. 100 2002 1623 1632
51. D.W. Schwenke Spectra Chim Acta A 58 2002 849 861 10.1016/S1386-1425(01)00673-4
52. A.V. Nikitin Opt. Spectrosc. 106 2009 176 182 10.1134/S0030400X09020052
53. H.G. Yu J. Chem. Phys 121 2004 6334 6340 10.1063/1.1789133
54. H.-G. Yu J. Mol. Spectrosc. 256 2009 287 298 10.1016/j.jms.2009.06.001
55. T.B. Adler, G. Knizia, and H.-J. Werner J. Chem. Phys 127 2007 221106 10.1063/1.2817618
56. K.A. Peterson, T.B. Adler, and H.-J. Werner J. Chem. Phys 128 2008 084102 10.1063/1.2831537
57. H.J. Werner, P.J. Knowles, R. Lindh, F.R. Manby, M. Schütz, et al., MOLPRO, A Package of Ab Initio Programs, 2010. < http://www.molpro.net/ >.
58. S.N. Yurchenko, R.J. Barber, A. Yachmenev, W. Thiel, P. Jensen, and J. Tennyson J. Phys. Chem. A 113 2009 11845 11855
59. P.R. Bunker, and P. Jensen Molecular Symmetry and Spectroscopy second ed. 1998 NRC Research Press Ottawa
60. H. Hollenstein, R.R. Marquardt, M. Quack, and M.A. Suhm J. Chem. Phys 101 1994 3588 3602 10.1063/1.467544
61. O. Alvarez-Bajo, R. Lemus, M. Carvajal, and F. Perez-Bernal Mol. Phys. 109 2011 797 812 10.1080/00268976.2011.554328
62. H. Partridge, and D.W. Schwenke J. Chem. Phys 106 1997 4618 4639
63. J.F. Stanton Mol. Phys. 97 1999 841 845 10.1080/002689799163253
64. L.S. Rothman, I.E. Gordon, A. Barbe, D.C. Benner, P.F. Bernath, M. Birk, V. Boudon, L.R. Brown, A. Campargue, J.P. Champion, and et al. J. Quant. Spectrosc. Radiat. Trans. 110 2009 533 572
65. S.N. Yurchenko, M. Carvajal, P. Jensen, F. Herregodts, and T.R. Huet Chem. Phys. 290 2003 59 67 10.1016/S0301-0104(03)00098-3
66. S.N. Yurchenko, R.J. Barber, J. Tennyson, W. Thiel, and P. Jensen J. Mol. Spectrosc. 268 2011 123 129 10.1016/j.jms.2011.04.005
67. J.W. Cooley Math. Comput. 15 1961 363 374
68. B. Numerov Mon. Not. R. Astron. Soc. 84 1924 592 602
69. C. Wenger, and J.-P. Champion J. Quant. Spectrosc. Radiat. Trans. 59 1998 471 480 10.1016/S0022-4073(97)00106-4
70. V. Boudon, M. Rey, and M. Loëte J. Quant. Spectrosc. Radiat. Trans. 98 2006 394 404 10.1016/j.jqsrt.2005.06.003
71. A.V. Nikitin, O.M. Lyulin, S.N. Mikhailenko, V.I. Perevalov, N.N. Filippov, I.M. Grigoriev, I. Morino, T. Yokota, R. Kumazawa, and T. Watanabe J. Quant. Spectrosc. Radiat. Trans. 111 2010 2211 2224 10.1016/j.jqsrt.2010.05.010
72. C. Eckart Phys. Rev. 47 1935 552 558 10.1103/PhysRev.47.552
73. C.R. Le Sueur, S. Miller, J. Tennyson, and B.T. Sutcliffe Mol. Phys. 76 1992 1147 1156
74. J. Hougen, Methane Symmetry Operations, NIST, Gaithersburg, MD., 2001. Version 1.0. http://physics.nist.gov/Methane.
75. S. Miller, and J. Tennyson Astrophys. J. 335 1988 486 490
76. S. Miller, J. Tennyson, and B.T. Sutcliffe J. Mol. Spectrosc. 141 1990 104 117
77. V.I. Perevalov, O.M. Lyulin, V.G. Tyuterev, and M. Loete J. Mol. Spectrosc. 149 1991 15 33 10.1016/0022-2852(91)90141-V
78. J. Tennyson, and S.N. Yurchenko Mon. Not. R. Astron. Soc. 425 2012 21 33