Theoretical investigation of ionized HSO and SOH

Molecular Physics

Volumn 108, Issue 13, 2010, Pages 1739-1747

  Denis, Pablo A ^a  

^a UNIVERSIDAD DE LA REPÚBLICA   (Uruguay)

Author keywords

atmospherical chemistry; correlation consistent basis sets; coupled cluster

Indexed keywords

ANHARMONIC FORCES; CCSD; CORRELATION CONSISTENT BASIS SETS; COUPLED CLUSTER; COUPLED CLUSTERS; EXPERIMENTAL MEASUREMENTS; EXPERIMENTAL VALUES; FUNDAMENTAL FREQUENCIES; HIGHER ORDER CORRELATION; RECOMMENDED VALUES; STRETCHING MODES; THEORETICAL INVESTIGATIONS; VIBRATIONAL FREQUENCIES;

PARTICLE DETECTORS;

IONIZATION POTENTIAL;

EID: 77954640093     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268976.2010.489526     Document Type: Article

References (81)

1. G. S. Tyndal and A. R. Ravishankara, Int. J. Chem. Kinetics 23, 483 (1991).
2. N. S. Wang and C. J. Howard, J. Phys. Chem. 94, 8787 (1990).
3. E. R. Lovejoy and N. S. Wang, J. Phys. Chem. 91, 5749 (1987).
4. Y.-Y. Lee, Y.-P. Lee and N. S. Wang, J. Chem. Phys. 100, 387 (1994).
5. B.-M. Cheng, J. Eberhard, W.-C. Chen and C.-H. Yu, J. Chem. Phys. 106, 9727 (1997).
6. R. W. Quandt, X. Wang, K. Tsukiyama and R. Bershon, Chem. Phys. Lett. 276, 122 (1997).
7. U. Schurath, M. Weber and K. H. Becker, J. Chem. Phys. 67, 110 (1997).
8. M. Kakimoto, S. Saito and E. Hirota, J. Mol. Spectrosc. 80, 334 (1980).
9. Y. Endo, S. Saito and E. Hirota, J. Chem. Phys. 75, 4379 (1981).
10. N. Ohashi, M. Kakimoto, S. Saito and E. Hirota, J. Mol. Spectrosc. 84, 204 (1980).
11. M. Kawasaki, K. Kasatani and H. Sato, Chem. Phys. Lett. 75, 128 (1980).
12. T. J. Sears and A. R. W. McKellar, Mol. Phys. 49, 25 (1983).
13. C. R. Webster, P. R. Brucat and R. N. Zane, J. Mol. Spectrosc. 92, 184 (1982).
14. N. Balucani, P. Casavecchia, D. Stranges and G. G. Volpi, Chem. Phys. Lett. 211, 469 (1993).
15. N. Balucani, D. Stranges, P. Casavecchia and G. G. Volpi, J. Chem. Phys. 120, 9571 (2004).
16. I. R. Slagle, F. Baiocchi and D. Gutman, J. Phys. Chem. 82, 1333 (1978).
17. F. E. Davidson, A. R. Clemo, D. L. Duncan, R. J. Browet, J. H. Hobson and R. Grice, Mol. Phys. 46, 33 (1982).
18. M. Iraqi and H. Schwarz, Chem. Phys. Lett. 221, 359 (1994).
19. Y.-Y. Lee, Y.-P. Peen and N. S. Wang, J. Chem. Phys. 100, 387 (1994).
20. R. A. J. O'Hair, C. H. De Puy and V. M. Bierbaum, J. Phys. Chem. 97, 7955 (1993).
21. S. W. Benson, Chem. Rev. 78, 23 (1978).
22. S. S. Xantheas and T. H. Dunning, J. Phys. Chem. 97, 18 (1993).
23. S. S. Xantheas and T. H. Dunning, J. Phys. Chem. 97, 6616 (1993).
24. M. Esseffar, O. Mo and M. Yañez, J. Chem. Phys. 101, 128 (1994).
25. C. Wilson and D. M. Hirst, J. Chem. Soc. Faraday Trans. 90, 3051 (1994).
26. B. T. Luke and A. D. Mclean, J. Phys. Chem. 89, 4592 (1985).
27. A. Gourmi, D. Laakso, C. E. Smith, J.-D. Rocha and P. Marshall, J. Chem. Phys. 102, 161 (1995).
28. P. A. Denis and O. N. Ventura, Int. J. Quant. Chem. 80, 439 (2000).
29. P. A. Denis, Chem Phys. Lett. 402, 289 (2005).
30. M. P. Badenes, M. E. Tucceri and C. J. Cobos, Z. Phys. Chem. 214, 1193 (2000).
31. A. K. Wilson and T. H. Dunning, J. Phys. Chem. A 108, 3129 (2004).
32. N. X. Wang and A. K. Wilson, J. Phys. Chem. A 109, 7187 (2005).
33. B. K. Decker, N. G. Adams, L. M. Babcock, T. D. Crawford and H. F. Schaefer, J. Phys. Chem. A 104, 4636 (2000).
34. L. Vervisch, B. Labegorre and J. Reveillon, Fuel 83, 605 (2004).
35. P. L Moore Plumer, J. Chem. Phys. 92, 6627 (1990).
36. E. Martinez-Nunez and A. J. C. Varandas, J. Phys. Chem. A 105, 5923 (2001).
37. I. Perez-Juste and L. Carballeira, J. Mol. Struct. Theochem 855, 27 (2007).
38. E. Martinez-Nuñez, S. A. Vazquez and A. J. C. Varandas, Phys. Chem. Chem. Phys. 4, 279 (2002).
39. B.-T. Li., Z.-Z. Wei, H.-Z. Zhang and C.-C. Sun, J. Phys. Chem. A 110, 10643 (2006).
40. D. J. Grant, D. A. Dixon, J. S. Francisco, D. Feller and K. A. Peterson, J. Phys. Chem. A113 11343 (2009).
41. R. Steudel, Y. Steudel, Y. J. Phys. Chem. A 114, 4437 (2010).
42. P. A. Denis, Spectrochim. Acta Part A 72, 720 (2009).
43. P. A. Denis, Chem. Phys. Lett. 422, 434 (2006).
44. P. A. Denis, J. Sulf. Chem. 29, 327 (2008).
45. P. A. Denis, J. Phys. Chem. A 108, 11092 (2004).
46. P. A. Denis, J. Chem. Theory and Comp. 1, 900 (2005).
47. P. A. Denis and R. Faccio, Chem. Phys. Lett. 460, 486 (2008).
48. P. A. Denis, Int. J. Quant. Chem. 109, 772 (2009).
49. P. A. Denis, Mol. Phys. 106, 2557 (2008).
50. P. A. Denis, Mol. Phys. 108, 171 (2010).
51. F. R. Ornellas, J. Chem. Phys. 126, 204314 (2007).
52. F. R. Ornellas, Chem. Phys. Lett. 448, 24 (2007).
53. F. R. Ornellas, Chem. Phys. Lett. 344, 95 (2008).
54. L. R. Peebles and P. Marshall, J. Chem. Phys. 117, 3132 (2002).
55. L. R. Peebles and P. Marshall, Chem. Phys. Lett. 366, 520 (2002).
56. S. H. Ashworth and E. H. Fink, Mol. Phys. 105, 715 (2007).
57. B. P. Prascher and A. K. Wilson, Mol. Phys. 105, 2899 (2007).
58. B. Edhay, S. Lahmar, Z. B. Lakhdar and M. Hochlaf, Mol. Phys. 105, 1115 (2007).
59. H. Beckers, S. Esser, T. Metzroth, M. Behnke, H. Willner, J. Gauss and J. Hahn, Chem. Eur. J. 12, 832 (2006).
60. M. Behnke, J. Suhr, S. Thorwirth, F. Lewen, H. Lichau, J. Hahn, J. Gauss, Koichi M. T. Yamada and G. Winnewisse, J. Mol. Spectrosc. 221, 121 (2008).
61. O. Baum, S. Esser, N. Gierse, S. Brunken, F. Lewel, J. Hahn, J. Gauss, S. Schelmmer and T. F. Giesen, J. Mol. Struct. 795, 256 (2006).
62. O. Baum, T. F. Giesen and S. Schelmmer, J. Mol. Spectrosc. 247, 25 (2008).
63. J. W. Cubbage and W. S. Jenks, J. Phys. Chem. A 105, 10588 (2001).
64. J. R. B. Gomes and P Gomes, Tetrahedron 61, 2705 (2005).
65. A. Montoya, K. Sendt and B. S. Haynes, J. Phys. Chem. A 109, 1057, (2005).
66. S. Yurchenko, A. Yachmenev, W. Thiel, O. Baum, T. F. Giesen, V. V. Melnikov and P. Jensen, J. Mol. Spectrosc. 257, 57 (2009).
67. D. Feller, K. A. Peterson and D. A. Dixon, J. Chem. Phys. 129, 204105 (2009).
68. K. Raghavarchari, G. W. Trucks, J. A. Pople. and M. Head Gordon, Chem. Phys. Lett. 157, 479 (1989).
69. J. F. Stanton, Chem. Phys. Lett. 281, 130 (1997).
70. R. J. Bartlett, J. D. Watts, S. A. Kucharski and J. Noga, Chem. Phys. Lett. 165, 513 (1990).
71. T. J. Lee and A. P. Rendell, J. Chem. Phys. 94, 6229 (1991).
72. T. H. Dunning Jr, K. A. Peterson and A. K. Wilson, J. Chem. Phys. 114, 9244 (2001).
73. K. A. Peterson and T. H. Dunning, J. Chem. Phys. 117, 10548 (2002).
74. A. Halkier, T. Helgaker, P. Jorgensen, W. Klopper, H. Koch., J. Olsen and A. K. Wilson, Chem. Phys. Lett. 286, 242 (1998).
75. CFOUR, a quantum chemical program package written by J. F. Stanton, J. Gauss, M. E. Harding, P. G. Szalay with contributions from A. A. Auer, R. J. Bartlett, U. Benedikt, C. Berger, D. E. Bernholdt, Y. J. Bomble, O. Christiansen, M. Heckert, O. Heun, C. Huber, T.-C. Jagau, D. Jonsson, J. Jusélius, K. Klein, W. J. Lauderdale, D. A. Matthews, T. Metzroth, D. P. O'Neill, D. R. Price, E. Prochnow, K. Ruud, F. Schiffmann, S. Stopkowicz, J. Vázquez, F. Wang, J. D. Watts and the integral packages MOLECULE (J. Almlöf and P. R. Taylor), PROPS (P. R. Taylor), ABACUS (T. Helgaker, H. J. Aa. Jensen, P. Jørgensen, and J. Olsen), and ECP routines by A. V. Mitin and C. van Wullen. For the current version, see http://www.cfour.de
76. Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 7/30/02, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory which is part of the Pacific Northwest Laboratory, P. O. Box 999, Richland, Washington 99352, USA, and funded by the U. S. Department of Energy. The Pacific Northwest Laboratory is a multi-program laboratory operated by Battelle Memorial Institute for the U. S. Department of Energy under contract DE-AC06-76RLO 1830. Contact David Feller or Karen Schuchardt for further information.
77. CE Moore, Atomic Energy Levels, U. S. National Bureau of Standards Circular, Vol. 37 (NBS, Washington DC, 1991).
78. I Mills, in Molecular Spectroscopy: Modern Research, edited by K. N. Rao and C. W. Mathews (Academic Press, New York, 1972), p. 115.
79. MRCC, a string-based quantum chemical program suite written by M. Kállay. For the current version see www.mrcc.hu.
80. M. Kállay and P. R. Surján, J. Chem. Phys. 115, 2945 (2001).
81. S. Coriani, D. Marchesan, J. Gauss, C. Hatting, T. Helgaker and P. Jorgensen, J. Chem. Phys. 123, 184107 (2005).