Ab initio spectroscopic characterization of the HNNO and ONHN radicals

Journal of Chemical Physics

Volumn 134, Issue 8, 2011, Pages

  Peterson, Kirk A ^a   Francisco, Joseph S ^b  

^a WASHINGTON STATE UNIVERSITY   (United States)

^b PURDUE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; ANHARMONIC; ANHARMONIC CORRECTION; ANTISYMMETRIC STRETCHING MODE; BASIS SETS; CORRELATION CONSISTENT BASIS SETS; COUPLED CLUSTER METHODOLOGY; COUPLED CLUSTERS; EIGENVALUES; EXPERIMENTAL VALUES; HARMONIC FREQUENCY; HARTREE-FOCK; HEAT OF FORMATION; ISOTOPIC SHIFT; OPEN-SHELL; RARE GAS MATRIX; ROTATIONAL CONSTANTS; SPECTROSCOPIC CHARACTERIZATION; UNRESTRICTED HARTREE-FOCK; VIBRATIONAL BAND ORIGINS; VIBRATIONAL FREQUENCIES; WAVE NUMBERS;

CLUSTER ANALYSIS; EIGENVALUES AND EIGENFUNCTIONS; FREONS; INERT GASES; MOLECULAR PHYSICS; NUMERICAL METHODS; QUANTUM CHEMISTRY; THERMOCHEMISTRY;

DENSITY FUNCTIONAL THEORY;

EID: 79952075072     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3556990     Document Type: Article

References (84)

1. M. L. Delitsky and A. L. Lane, J. Geophys. Res. 107, 5093 (2002). 10.1029/2002JE001855
2. K. Roessler, Terra Cognita 5, 128 (1985);
3. K. Roessler, Radiat. Eff. 99, 21 (1986); 10.1080/00337578608209613
4. K. Roessler and B. Nebeling, J. Phys. (Paris) 48 (C-1), 691 (1987); 10.1051/jphyscol:19871112
5. K. Roessler, Nucl. Instrum. Methods Phys. Res. B 65, 55 (1992). 10.1016/0168-583X(92)95013-H
6. G. Strazzula and M. E. Palumbo, Planet. Space Sci. 46, 1339 (1998); 10.1016/S0032-0633(97)00210-9
7. G. Strazzula, Planet. Space Sci. 47, 1371 (1999). 10.1016/S0032-0633(99) 00058-6
8. R. A. Perry and D. L. Siebers, Nature 324, 657 (1986); 10.1038/324657a0 (Pubitemid 17206353)
9. R. J. Blint and C. J. Dasch, The Chemistry of Combustion Processes, ACS Symposium Series 249, edited by, T. M. Sloane, (American Chemical Society, Washington, DC, 1984), Chap. 6;
10. W. Tsang and J. H. Herron, J. Phys. Chem. Ref. Data 20, 609 (1991); 10.1063/1.555890
11. W. Tsang, J. Phys. Chem. Ref. Data 21, 753 (1992). 10.1063/1.555914
12. J. W. Cox, H. H. Nelson, and J. R. McDonald, Chem. Phys. 96, 175 (1985); 10.1016/0301-0104(85)80202-0
13. J. A. Harrison, A. R. Whyte, and L. F. Phillips, Chem. Phys. Lett. 129, 346 (1986); 10.1016/0009-2614(86)80356-6
14. W. Hack and A. Wilms, J. Phys. Chem. 93, 3540 (1989); 10.1021/j100346a036
15. W. Hack and K. Rothmann, J. Phys. Chem. 94, 4155 (1990);
16. S. Okada, A. Tezaki, A. Miyoshi, and H. Motsui, J. Chem. Phys. 101, 9582 (1994); 10.1063/1.467989
17. W. Hack, H. Gq. Wagner, and Z. Zosypkin, Ber. Bunsenges. Phys. Chem. 98, 156 (1994).
18. K. Yokoyama, Y. Sakane, and T. Fueno, Bull. Chem. Soc. Jpn. 64, 1738 (1991); 10.1246/bcsj.64.1738
19. D. Patel-Misra and P. J. Dagdigian, J. Phys. Chem. 96, 3232 (1992). 10.1021/j100187a011
20. E. Bhmer, S. K. Shin, Y. Chen, and C. Wittig, J. Chem. Phys. 97, 2536 (1992); 10.1063/1.463092
21. M. Brouard, I. Burak, S. D. Gatenby, D. Hart, and D. Minayes, J. Chem. Phys. 110, 11335 (1999). 10.1063/1.479074
22. M. Simonson, K. S. Bradley, and G. C. Schatz, Chem. Phys. Lett. 244, 19 (1995). 10.1016/0009-2614(95)00881-4
23. S. L. Laursen, A. E. Delia, and K. Mitchell, J. Phys. Chem. A 104, 3681 (2000). 10.1021/jp993854i
24. N. L. Haworth, J. C. Mackie, and G. B. Bacskay, J. Phys. Chem. A 107, 6792 (2003). 10.1021/jp034421p
25. D. Feller, K. A. Peterson, and D. A. Dixon, J. Phys. Chem. A 114, 613 (2010); 10.1021/jp908128g
26. D. Feller, K. A. Peterson, and D. A. Dixon, J. Chem. Phys. 129, 204105 (2008); 10.1063/1.3008061
27. D. Feller, K. A. Peterson, and T. D. Crawford, J. Chem. Phys. 124, 054107 (2006).
28. D. Feller and K. A. Peterson, J. Chem. Phys. 131, 154306 (2009); 10.1063/1.3246353
29. K. A. Peterson, A. Mitrushchenkov, and J. S. Francisco, Chem. Phys. 346, 34 (2008); 10.1016/j.chemphys.2008.02.042
30. K. A. Peterson, B. C. Shepler, D. Figgen, and H. Stoll, J. Phys. Chem. A 110, 13877 (2006); 10.1021/jp065887l (Pubitemid 46133407)
31. N. B. Balabanov and K. A. Peterson, J. Chem. Phys. 120, 6585 (2004). 10.1063/1.1652435
32. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989). 10.1016/S0009-2614(89)87395-6
33. P. J. Knowles, C. Hampel, and H.-J. Werner, J. Chem. Phys. 99, 5219 (1994); 10.1063/1.465990
34. J. Chem. Phys. 112, 3106 (2000);
35. M. J. O. Deegan and P. J. Knowles, Chem. Phys. Lett. 227, 321 (1994); 10.1016/0009-2614(94)00815-9
36. J. D. Watts, J. Gauss, and R. J. Bartlett, J. Chem. Phys. 98, 8718 (1993); 10.1063/1.464480
37. G. E. Scuseria, Chem. Phys. Lett. 176, 27 (1991). 10.1016/0009-2614(91) 90005-T
38. T. H. J. Dunning, K. A. Peterson, and A. K. Wilson, J. Chem. Phys. 114, 9244 (2001); 10.1063/1.1367373 (Pubitemid 32535594)
39. D. E. Woon and T. H. Dunning Jr., J. Chem. Phys. 98, 1358 (1993);
40. T. H. Dunning Jr., J. Chem. Phys. 90, 1007 (1989);
41. R. A. Kendall, T. H. Dunning Jr., and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992).
42. D. W. Schwenke, J. Chem. Phys. 122, 014107 (2005). 10.1063/1.1824880 (Pubitemid 41047750)
43. A. Karton and J. M. L. Martin, Theor. Chem. Acc. 115, 330 (2006). 10.1007/s00214-005-0028-6 (Pubitemid 43542954)
44. A. Halkier, T. Helgaker, P. Jrgensen, W. Klopper, H. Koch, J. Olsen, and A. K. Wilson, Chem. Phys. Lett. 286, 243 (1998); 10.1016/S0009-2614(98)00111-0
45. T. Helgaker, W. Klopper, H. Koch, and J. Noga, J. Chem. Phys. 106, 9639 (1997). 10.1063/1.473863
46. K. A. Peterson and T. H. Dunning Jr., J. Chem. Phys. 117, 10548 (2002). 10.1063/1.1520138
47. M. Douglas and N. M. Kroll, Ann. Phys. (N.Y.) 82, 89 (1974); 10.1016/0003-4916(74)90333-9
48. G. Jansen and B. A. Hess, Phys. Rev. A 39, 6016 (1989); 10.1103/PhysRevA.39.6016
49. M. Reiher and A. Wolf, J. Chem. Phys. 121, 2037 (2004); 10.1063/1.1768160
50. M. Reiher and A. Wolf, J. Chem. Phys. 121, 10945 (2004).
51. W. A. de Jong, R. J. Harrison, and D. A. Dixon, J. Chem. Phys. 114, 48 (2001). 10.1063/1.1329891 (Pubitemid 32088357)
52. M Kllay and P. R. Surjn, J. Chem. Phys. 115, 2945 (2001); 10.1063/1.1383290 (Pubitemid 32796736)
53. J. Noga and R. J. Bartlett, J. Chem. Phys. 86, 7041 (1987);
54. G. E. Scuseria and H. F. Schaefer, Chem. Phys. Lett. 132, 382 (1988); 10.1016/0009-2614(88)80110-6
55. J. D. Watts and R. J. Bartlett, J. Chem. Phys. 93, 6104 (1993). 10.1063/1.459002
56. S. A. Kucharski and R. J. Bartlett, Theor. Chim. Acta 80, 387 (1991); 10.1007/BF01117419
57. S. A. Kucharski and R. J. Bartlett, J. Chem. Phys. 97, 4282 (1992); 10.1063/1.463930
58. N. Oliphant and L. Adamowicz, J. Chem. Phys. 94, 1229 (1991).
59. Y. J. Bomble, J. F. Stanton, M. Kllay, and J. Gauss, Chem. Phys. 123, 054101 (2005). 10.1063/1.1950567 (Pubitemid 41203873)
60. MOLPRO, a package of ab initio programs designed by H.-J. Werner and P. J. Knowles, version 2009.1, R. Lindh, F. R. Manby, M. Schtz
61. CFOUR, coupled-cluster techniques for computational chemistry, a quantum-chemical program package 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, L. Cheng, 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, W. Schwalbach, S. Stopkowicz, A. Tajti, J. Vázquez, F. Wang, J. D. Watts and the integral packages molecule by J. Almlf and P. R. Taylor; props by P. R. Taylor; abacus by T. Helgaker, H. J. Aa. Jensen, P. Jrgensen, and J. Olsen, and ecp routines by A. V. Mitin and C. van Wllen, for the current version, see http: //www.cfour.de; M. E. Harding, T. Metzroth, J. Gauss, and A. A. Auer, J. Chem. Theory Comput. 4, 64 (2008) 10.1021/ct8000014
62. MRCC, a string-based quantum chemical program suite written by M. Kllay. See also M. Kllay, P. R. Surjn, J. Chem. Phys. 115, 2945 (2001) as well as http: //www.mrcc.hu. 10.1063/1.1383290 (Pubitemid 32796736)
63. D. Papouek and M. R. Aliev, Molecular Vibrational Rotational Spectra (Academia, Prague, 1982);
64. I. M. Mills, in Molecular Spectroscopy: Modern Research, edited by, K. N. Rao, and, C. W. Mathews, (Academic, New York, 1972), vol. 1.
65. V. Barone, J. Chem. Phys. 122, 014108 (2005). 10.1063/1.1824881 (Pubitemid 41047751)
66. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 03, Revision E.01. Gaussian, Inc., Wallingford, CT, 2004.
67. P. Carbonniere, T. Lucca, C. Pouchan, N. Rega, and V. Barone, J. Comput. Chem. 26, 384 (2005); 10.1002/jcc.20170 (Pubitemid 40325542)
68. I. S. Lim, P. Botschwina, R. Oswald, V. Barone, H. Stoll, and P. Schwerdtfeger, J. Chem. Phys. 127, 104313 (2007); 10.1063/1.2749517 (Pubitemid 47416086)
69. C. Puzzarini and V. Barone, J. Chem. Phys. 129, 084306 (2008).
70. P. Marshall, A. Fontijn, and C. F. Melius, J. Chem. Phys. 86, 5540 (1987). 10.1063/1.452526
71. P. Ho, M. E. Coltrin, J. S. Binkley, and C. F. Melius, J. Am. Chem. Soc. 89, 4647 (1985). 10.1021/j100267a046
72. T. Fuen, M. Fukuda, and Y. Yokoyomo, Chem. Phys. 124, 265 (1988). 10.1016/0301-0104(88)87156-8
73. J. A. Harrison and R. G. A. R. MacIagan, J. Chem. Soc., Faraday Trans. 86, 3519 (1990). 10.1039/ft9908603519
74. J. L. Durant, J. Phys. Chem. 98, 518 (1994). 10.1021/j100053a028
75. L. A. Curtiss, K. Raghavachari, G. W. Trucks, and J. A. Pople, J. Chem. Phys. 94, 7221 (1991). 10.1063/1.460205
76. S. P. Walch, J. Chem. Phys. 98, 1170 (1995). 10.1063/1.464340
77. See supplementary material at http://dx.doi.org/10.1063/1.3556990 E-JCPSA6-134-042107 for four tables of ROHF- and UHF-based geometries and harmonic frequencies, including AVDZ and AVTZ basis set results.
78. T. J. Lee, Chem. Phys. Lett. 372, 362 (2003); 10.1016/S0009-2614(03) 00435-4 (Pubitemid 36507353)
79. T. J. Lee and P. R. Taylor, Int. J. Quantum Chem., Symp. 23, 199 (1989).
80. T. D. Crawford, J. F. Stanton, W. D. Allen, and H. F. Schaefer III, J. Chem. Phys. 107, 10626 (1997). 10.1063/1.474178
81. Y. Morino, M. Tanimoto, S. Saito, E. Hirota, and R. A. T. Tanaka, J. Mol. Spectrosc. 98, 331 (1983);
82. G. Herzberg, Molecular Spectra and Molecular Structure III. Electronic Spectra and Electronic Structure of Polyatomic Molecules (Van Nostrand, New York, 1966).
83. C. E. Moore, Atomic Energy Levels, NSRDS-NBS 35 (Office of Standard Reference Data, National Bureau of Standards, Washington, D.C., 1971).
84. M. W. Chase Jr., C. A. Davies, J. R. Downey Jr., D. J. Frurip, R. A. Mcdonald, and A. N. Syverud, J. Phys. Chem. Ref. Data 14 (Suppl. 1) (1985). 10.1016/0022-3115(85)90307-1