Variational quantum mechanical and active database approaches to the rotational-vibrational spectroscopy of ketene, H2CCO

Journal of Chemical Physics

Volumn 135, Issue 9, 2011, Pages

  Fbri, Csaba ^a   Mtyus, Edit ^a,d   Furtenbacher, Tibor ^a   Nemes, Lszl ^b   Mihly, Béla ^a,c   Zoltni, Tmea ^a,c   Csszr, Attila G ^a  

^a EÖTVÖS LORÁND UNIVERSITY   (Hungary)

^b INSTITUTE OF EXPERIMENTAL MEDICINE   (Hungary)

^c BABE BOLYAI UNIVERSITY   (Romania)

^d ETH ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVE DATABASE; DISCRETE VARIABLE REPRESENTATION; GROUND ELECTRONIC STATE; INVERSION PROTOCOLS; ISOTOPOLOGUES; LANCZOS ALGORITHM; MOLECULAR SYMMETRY; QUANTUM MECHANICAL; QUANTUM NUMBERS; RO-VIBRATIONAL ENERGIES; ROVIBRATIONAL SPECTRUM; ROVIBRATIONAL STATE; ROVIBRATIONAL TRANSITIONS; SEMIRIGID MOLECULES;

ALGORITHMS; ELECTRONIC STATES; MOLECULAR SPECTROSCOPY; ORGANIC COMPOUNDS; POTENTIAL ENERGY; QUANTUM CHEMISTRY; RIGID ROTORS;

QUANTUM THEORY;

EID: 80052805927     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3625404     Document Type: Article

References (100)

1. P. Jensen and P. R. Bunker, Computational Molecular Spectroscopy (Wiley, New York, 2000).
2. G. Herzberg, Molecular Spectra and Molecular Structure I-III (Van Nostrand, New York, 1945).
3. D. Papouek and M. R. Aliev, Molecular Vibrational-Rotational Spectra (Elsevier, Amsterdam, 1982).
4. J. K. G. Watson, Mol. Phys. 15, 479 (1968). 10.1080/00268976800101381
5. J. K. G. Watson, Mol. Phys. 19, 465 (1970). 10.1080/00268977000101491
6. C. Eckart, Phys. Rev. 47, 552 (1935). 10.1103/PhysRev.47.552
7. H. Kopper, Z. Phys. Chem. B 34, 396 (1936).
8. F. Hegelund, J. Kauppinen, and F. Winther, Mol. Phys. 61, 261 (1987). 10.1080/00268978700101131
9. R. Escribano, J. L. Domenech, P. Cancio, J. Ortigoso, J. Santos, and D. Bermejo, J. Chem. Phys. 101, 937 (1994). 10.1063/1.467748
10. H. Gershinowitz and E. B. Wilson, J. Chem. Phys. 5, 500 (1937). 10.1063/1.1750064
11. B. Bak, E. S. Knudsen, E. Madsen, and J. Rastrup-Andersen, Phys. Rev. 79, 190 (1950). 10.1103/PhysRev.79.190
12. H. R. Johnson and M. W. P. Strandberg, J. Chem. Phys. 20, 687 (1952). 10.1063/1.1700517
13. B. Bak and F. A. Andersen, J. Chem. Phys. 22, 1050 (1954). 10.1063/1.1740261
14. L. Nemes and M. Winnewisser, Z. Naturforsch. 31A, 272 (1976).
15. L. Nemes, J. Demaison, and G. Wlodarczak, Acta Phys. Hung. 61, 135 (1987).
16. D. H. Sutter and H. Dreizler, Z. Naturforsch. 55A, 695 (2000).
17. C. B. Moore and G. C. Pimentel, J. Chem. Phys. 38, 2816 (1963). 10.1063/1.1733608
18. P. Cox and A. S. Esbitt, J. Chem. Phys. 38, 1636 (1963). 10.1063/1.1776934
19. J. W. C. Johns, J. M. R. Stone, and G. Winnewisser, J. Mol. Spectrosc. 42, 523 (1972). 10.1016/0022-2852(72)90227-5
20. A. Guarnieri and A. Huckauf, Z. Naturforsch. 58A, 275 (2003).
21. M. C. Campina, E. Domingo, M. P. Fernandez-Liencres, R. Escribano, and L. Nemes, Anales de Quimica-Internatl. Ed. 94, 23 (1998).
22. M. Gruebele, J. W. C. Johns, and L. Nemes, J. Mol. Spectrosc. 198, 376 (1999). 10.1006/jmsp.1999.7956
23. L. Nemes, D. Luckhaus, M. Quack, and J. W. C. Johns, J. Mol. Struct. 517-518, 217 (2000). 10.1016/S0022-2860(99)00253-7 (Pubitemid 30104032)
24. B. Strickler, L. Nemes, and M. Gruebele, J. Mol. Spectrosc. 219, 335 (2003). 10.1016/S0022-2852(03)00092-4
25. R. D. Brown, P. D. Godfrey, D. McNaughton, A. P. Pierlot, and W. H. Taylor, J. Mol. Spectrosc. 140, 340 (1990). 10.1016/0022-2852(90)90146-H
26. B. Fabricant, D. Krieger, and J. S. Muenter, J. Chem. Phys. 67, 1576 (1977). 10.1063/1.434988
27. J. L. Duncan, A. M. Ferguson, J. Harper, and K. H. Tonge, J. Mol. Spectrosc. 125, 196 (1987). 10.1016/0022-2852(87)90207-4
28. P. D. Mallinson and L. Nemes, J. Mol. Spectrosc. 59, 470 (1976). 10.1016/0022-2852(76)90027-8
29. W. F. Arendale and W. H. Fletcher, J. Chem. Phys. 24, 581 (1956). 10.1063/1.1742550
30. P. E. B. Butler, D. R. Eaton, and H. W. Thompson, Spectrochim. Acta 13, 223 (1958). 10.1016/0371-1951(58)80081-8
31. W. F. Arendale and W. H. Fletcher, J. Chem. Phys. 26, 793 (1957). 10.1063/1.1743407
32. L. Nemes, J. Mol. Spectrosc. 72, 102 (1978). 10.1016/0022-2852(78)90046-2
33. F. Winther, F. Hegelund, and L. Nemes, J. Mol. Spectrosc. 117, 388 (1986). 10.1016/0022-2852(86)90162-1
34. J. L. Duncan and A. M. Ferguson, Spectrochim. Acta, Part A 43, 1081 (1987). 10.1016/0584-8539(87)80183-6
35. D. H. Sutter and H. Dreizler, Z. Naturforsch. 55A, 695 (2000).
36. J. L. Duncan, A. M. Ferguson, J. Harper, K. H. Tonge, and F. Hegelund, J. Mol. Spectrosc. 122, 72 (1987). 10.1016/0022-2852(87)90219-0
37. L. Nemes and J. W. C. Johns, Acta Phys. Hung. 74, 367 (1994).
38. J. L. Duncan and B. Munro, J. Mol. Struct. 161, 311 (1987). 10.1016/0022-2860(87)85083-4
39. J. W. C. Johns, L. Nemes, K. M. T. Yamada, T. Y. Wang, J. L. Domenech, J. Santos, P. Cancio, D. Bermejo, J. Ortigoso, and R. Escribano, J. Mol. Spectrosc. 156, 501 (1992). 10.1016/0022-2852(92)90249-N
40. R. Hinze, H. Zerbe-Foese, J. Doose, and A. Guarnieri, J. Mol. Spectrosc. 176, 133 (1996). 10.1006/jmsp.1996.0069
41. A. P. Cox, L. F. Thomas, and J. Sheridan, Spectrochim. Acta 15, 542 (1959). 10.1016/S0371-1951(59)80350-7
42. R. Escribano, J. Ortigoso, E. Cution, and I. Garcia-Moreno, J. Chem. Phys. 93, 9208 (1990). 10.1063/1.459215
43. H. S. P. Mller, S. Thorwirth, D. A. Roth, and G. Winnewisser, Astron. Astrophys. 370, L49-L52 (2001); 10.1051/0004-6361:20010367
44. H. S. P. Mller, F. Schlder, J. Stutzki, and G. Winnewisser, J. Mol. Struct. 742, 215-227 (2005); 10.1016/j.molstruc.2005.01.027 (Pubitemid 40607673)
45. For data on parent ketene, see the web page http://www.ph1.uni-koeln.de/ cgi-bin/cdmsinfo?file=e042501.cat (accessed on January 10, 2011).
46. A. L. L. East, W. D. Allen, and S. J. Klippenstein, J. Chem. Phys. 102, 8506 (1995). 10.1063/1.468842
47. S. J. Klippenstein, A. L. L. East, and W. D. Allen, J. Chem. Phys. 105, 118 (1996). 10.1063/1.471858
48. A. G. Csszr, in The Encyclopedia of Computational Chemistry, edited by, P. v. R. Schleyer, (Wiley, Chichester, 1998), Vol. 1, pp. 13-30.
49. I. M. Mills, in Molecular Spectroscopy: Modern Research, edited by, K. N. Rao, and, C. W. Mathews, (Academic, New York, 1972), Vol. 1, p. 115.
50. H. H. Nielsen, Rev. Mod. Phys. 23, 90 (1951). 10.1103/RevModPhys.23.90
51. D. A. Clabo Jr., W. D. Allen, Y. Yamaguchi, R. B. Remington, and H. F. Schaefer III, Chem. Phys. 123, 187 (1988). 10.1016/0301-0104(88)87271-9
52. W. D. Allen, Y. Yamaguchi, A. G. Csszr, D. A. Clabo Jr., R. B. Remington, H. F. Schaefer, Chem. Phys. 145, 427 (1990). 10.1016/0301-0104(90)87051-C
53. B. S. Ray, Z. Phys. 78, 74 (1932). 10.1007/BF01342264
54. R. S. Mulliken, J. Chem. Phys. 23, 1997 (1955). 10.1063/1.1740655
55. E. Mtyus, C. Fbri, T. Szidarovszky, G. Czak, W. D. Allen, and A. G. Csszr, J. Chem. Phys. 133, 034113 (2010). 10.1063/1.3451075
56. P. G. Szalay, A. G. Csszr, and L. Nemes, J. Chem. Phys. 105, 1034 (1996). 10.1063/1.471948
57. A. G. Csszr and N. C. Handy, Mol. Phys. 86, 959 (1995). 10.1080/00268979500102521
58. I. Garcia-Moreno, E. R. Lovejoy, and C. B. Moore, J. Chem. Phys. 100, 8902 (1994). 10.1063/1.466693
59. S. K. Kim, E. R. Lovejoy, and C. B. Moore, J. Chem. Phys. 102, 3202 (1995). 10.1063/1.468631
60. S. C. Smith, Faraday Discuss. 102, 17 (1995). 10.1039/fd9950200017
61. S. C. Smith, Chem. Phys. Lett. 243, 359 (1995). 10.1016/0009-2614(95) 00874-4
62. A. J. Rasmussen, K. E. Gates, and S. C. Smith, J. Chem. Phys. 110, 1354 (1999). 10.1063/1.478012
63. A. G. Csszr, G. Czak, T. Furtenbacher, and E. Mtyus, Ann. Rep. Comput. Chem. 3, 155 (2007). 10.1016/S1574-1400(07)03009-5
64. J. Tennyson, P. F. Bernath, L. R. Brown, A. Campargue, M. R. Carleer, A. G. Csszr, R. R. Gamache, J. T. Hodges, A. Jenouvrier, O. V. Naumenko, O. L. Polyansky, L. S. Rothman, R. A. Toth, A. C. Vandaele, N. F. Zobov, L. Daumont, A. Z. Fazliev, T. Furtenbacher, I. F. Gordon, S. N. Mikhailenko, and S. V. Shirin, J. Quantum Spectrosc. Rad. Transfer 110, 573 (2009). 10.1016/j.jqsrt.2009.02.014
65. J. Tennyson, P. F. Bernath, L. R. Brown, A. Campargue, M. R. Carleer, A. G. Csszr, L. Daumont, R. R. Gamache, J. T. Hodges, A. Jenouvrier, O. V. Naumenko, O. L. Polyansky, L. S. Rothman, R. A. Toth, A. C. Vandaele, N. F. Zobov, A. Z. Fazliev, T. Furtenbacher, I. F. Gordon, S.-M. Hu, S. N. Mikhailenko, and B. Voronin, J. Quant. Spectr. Radiat. Transfer 111, 2160 (2010). 10.1016/j.jqsrt.2010.06.012
66. O. L. Polyansky, A. G. Csszr, S. V. Shirin, N. F. Zobov, P. Barletta, J. Tennyson, D. W. Schwenke, and P. J. Knowles, Science 299, 539 (2003). 10.1126/science.1079558 (Pubitemid 36135145)
67. A. G. Csszr, W. D. Allen, Y. Yamaguchi, and H. F. Schaefer III, in Computational Molecular Spectroscopy, edited by., P. Jensen, and, P. R. Bunker, (Wiley, New York, 2000).
68. A. G. Csszr, G. Tarczay, M. L. Leininger, O. L. Polyansky, J. Tennyson, and W. D. Allen, in Spectroscopy from Space, edited by, J. Demaison, K. Sarka, and, E. A. Cohen, (Kluwer, Dordrecht, 2001), pp. 317-339.
69. T. Furtenbacher, A. G. Csszr, and J. Tennyson, J. Mol. Spectrosc. 245, 115 (2007). 10.1016/j.jms.2007.07.005 (Pubitemid 47498448)
70. J.-M. Flaud, C. Camy-Peyret, and J. P. Maillard, Mol. Phys. 32, 499 (1976). 10.1080/00268977600103251
71. M. Born and R. Oppenheimer, Ann. Phys. 389, 457 (1927). 10.1002/andp.19273892002
72. M. Born and K. Huang, Dynamical Theory of Crystal Lattices (Oxford University Press, New York, 1954).
73. P. R. Bunker and P. Jensen, Molecular Symmetry and Spectroscopy (NRC, Ottawa, 1998).
74. E. Mtyus, G. Czak, B. T. Sutcliffe, and A. G. Csszr, J. Chem. Phys. 127, 084102 (2007). 10.1063/1.2756518 (Pubitemid 47352499)
75. E. Mtyus, J. imunek, and A. G. Csszr, J. Chem. Phys. 131, 074106 (2009). 10.1063/1.3187528
76. J. C. Light and T. Carrington Jr., Adv. Chem. Phys. 114, 263 (2000). 10.1002/SERIES2007
77. N. M. Poulin, M. J. Bramley, T. Carrington Jr., H. G. Kjaergaard, and B. R. Henry, J. Chem. Phys. 104, 7807 (1996). 10.1063/1.471529
78. X.-G. Wang and T. Carrington, J. Chem. Phys. 114, 1473 (2001). 10.1063/1.1331357 (Pubitemid 32168714)
79. R. Chen and H. Guo, J. Chem. Phys. 114, 1467 (2001). 10.1063/1.1331356 (Pubitemid 32168715)
80. B. T. Sutcliffe and J. Tennyson, Int. J. Quantum Chem. 39, 183 (1991). 10.1002/qua.560390208
81. R. N. Zare, Angular Momentum (Wiley, New York, 1988).
82. C. Lanczos, J. Res. Natl. Bur. Stand. 45, 255 (1950).
83. J. K. Cullum and R. A. Willoughby, Lanczos Algorithms for Large Symmetric Eigenvalue Computations (Birkhauser, Boston, 1985).
84. L. W. Wang and A. Zunger, J. Chem. Phys. 100, 2394 (1994). 10.1063/1.466486
85. I. J. Farkas, I. Derényi, A. L. Barabsi, and T. Vicsek, Phys. Rev. E 64, 026704 (2001). 10.1103/PhysRevE.64.026704
86. J. Grcar, Analyses of the Lanczos Algorithm and of the Approximation Problem in Richardsons Method., Ph.D. dissertation (University of Illinois, 1981).
87. H. D. Simon, Math. Comput. 42, 115 (1984). 10.1090/S0025-5718-1984- 0725988-X
88. K. Wu and H. D. Simon, Thick-restart Lanczos Method for the Symmetric Eigenvalue problems., Lawrence Berkeley National Laboratory Report No. 41412, 1998.
89. K. Wu, A. Canning, H. D. Simon, and L. W. Wang, J. Comput. Phys. 154, 156 (1999). 10.1006/jcph.1999.6306
90. See http://software.intel.com/en-us/articles/intel-mkl/ for Intels Math Kernel, last accessed on February 5, 2011.
91. P. Pulay, G. Fogarasi, G. Pongor, J. E. Boggs, and A. Vargha, J. Am. Chem. Soc. 105, 7037 (1983). 10.1021/ja00362a005
92. W. D. Allen, A. G. Csszr, and D. A. Horner, J. Am. Chem. Soc. 114, 6834 (1992). 10.1021/ja00043a032
93. G. Czak, T. Furtenbacher, A. G. Csszr, and V. Szalay, Mol. Phys. 102, 2411 (2004). 10.1080/0026897042000274991 (Pubitemid 40009724)
94. G. Simons, R. G. Parr, and J. M. Finlan, J. Chem. Phys. 59, 3229 (1973). 10.1063/1.1680464
95. INTDER2000 is a connected set of FORTRAN programs developed by Allen and co-workers for performing general curvilinear transformations and associated tasks often encountered in the calculation of anharmonic molecular force fields.
96. W. D. Allen, A. G. Csszr, V. Szalay, and I. M. Mills, Mol. Phys. 89, 1213 (1996).
97. W. D. Allen and A. G. Csszr, J. Chem. Phys. 98, 2983 (1993). 10.1063/1.464127
98. 5 up to J 50; full form of; and selection rules for parent ketene.
99. -1, as determined by comparison with extensive, known ground-state combination differences. The absolute wavenumbers have errors smaller than the apodized resolution. The spectral analysis was performed by L. Nemes.
100. A. G. Csszr and T. Furtenbacher, J. Mol. Spectrosc. 266, 99 (2011). 10.1016/j.jms.2011.03.031