Heavy atom nitroxyl radicals. I: An ab initio study of the ground and lower electronic excited states of the H2As=O free radical

Journal of Chemical Physics

Volumn 131, Issue 11, 2009, Pages

  Tarroni, Riccardo ^a   Clouthier, Dennis J ^b  

^a UNIVERSITY OF BOLOGNA   (Italy)

^b UNIVERSITY OF KENTUCKY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO CALCULATIONS; AB INITIO STUDY; ELECTRONIC BAND; ELECTRONIC EXCITED STATE; GEOMETRIC VARIATIONS; GROUND-STATE ELECTRONS; HEAVY ATOMS; NITROXYL RADICAL; ORBITAL OCCUPANCY; OUT-OF-PLANE; PYRAMIDALIZATION; RADICAL ANIONS; SPECTROSCOPIC PROPERTY; VALENCE ELECTRON;

ELECTRIC EXCITATION; EXCITED STATES; FREE RADICAL REACTIONS; FREE RADICALS; GROUND STATE; NEGATIVE IONS;

BOND LENGTH;

EID: 72949116117     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3230132     Document Type: Article

References (39)

1. S -G. He, F. X. Sunahori, J. Yang, and D. J. Clouthier, J. Chem. Phys. 0021-9606 31, 114311 (2009).
2. O. Kysel, P. Mach, and M. Haring, THEOCHEM 0166-1280 31, 299 (1986). 10.1016/0166-1280(86)80021-5
3. M. R. Soto, M. Page, and M. L. McKee, Chem. Phys. Lett. 0009-2614 187, 335 (1991). 10.1016/0009-2614(91)80263-W
4. I. Komaromi and J. M. J. Tronchet, Chem. Phys. Lett. 0009-2614 215, 444 (1993). 10.1016/0009-2614(93)85700-X
5. Z. L. Cai, Chem. Phys. 0301-0104 169, 75 (1993). 10.1016/0301-0104(93) 80042-8
6. D. A. Dixon, J. S. Francisco, and Y. Alexeev, J. Phys. Chem. A 110, 185 (2006). 10.1021/jp054642q 0069-2883 (Pubitemid 43133493)
7. M. T. Nguyen, L. G. Vanquickenborne, and R. Flammang, J. Chem. Phys. 0021-9606 101, 4885 (1994). 10.1063/1.467410
8. H. Habara, S. Yamamoto, and S. Saito, J. Chem. Phys. 0021-9606 109, 2700 (1998). 10.1063/1.476876 (Pubitemid 128678163)
9. A. Ricca, M. Hanus, and Y. Ellinger, Chem. Phys. Lett. 0009-2614 232, 54 (1995) (and references therein). 10.1016/0009-2614(94)01317-O
10. O. Kikuchi, Bull. Chem. Soc. Jpn. 0009-2673 42, 47 (1969). 10.1246/bcsj.42.47
11. R. Brìre, H. Lemaire, and A. Rassat, Tetrahedron Lett. 0040-4039 27, 1775 (1964). 10.1016/S0040-4039(01)89487-9
12. R. Brìre, H. Lemaire, and A. Rassat, Bull. Soc. Chim. Fr. 0037-8968 11, 3273 (1965).
13. C. Puzzarini and V. Barone, J. Chem. Phys. 0021-9606 129, 084306 (2008). 10.1063/1.2969820
14. E. Y. Misochko, A. V. Akimov, and I. U. Goldschleger, J. Am. Chem. Soc. 0002-7863 120, 11520 (1998). 10.1021/ja9821450 (Pubitemid 28531101)
15. S. S. Wesolowski, E. M. Johnson, M. L. Leininger, T. D. Crawford, and H. F. Schaefer III, J. Chem. Phys. 0021-9606 109, 2694 (1998) (and references therein). 10.1063/1.476869 (Pubitemid 128678162)
16. M. T. Nguyen and T. -K. Ha, Chem. Phys. 0301-0104 131, 245 (1989). 10.1016/0301-0104(89)80173-9
17. R. B. Viana and A. S. Pimentel, J. Chem. Phys. 0021-9606 127, 204306 (2007). 10.1063/1.2800012 (Pubitemid 350191700)
18. M. J. Frisch, G. W. Trucks, H. B. Schlegel, Gaussian 03, Revision C.02 (Gaussian, Inc., Wallingford, CT, 2004).
19. A. D. Becke, J. Chem. Phys. 0021-9606 98, 5648 (1993). 10.1063/1.464913
20. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 0163-1829 37, 785 (1988). 10.1103/PhysRevB.37.785
21. J. F. Stanton, J. Gauss, J. D. Watts, P. G. Szalay, and R. J. Bartlett, with contributions from A. A. Auer, D. E. Bernholdt, O. Christiansen, M. E. Harding, M. Heckert, O. Heun, C. Huber, D. Jonsson, J. Juślius, W. J. Lauderdale, T. Metzroth, C. Michauk, D. P. O'Neill, D. R. Price, K. Ruud, F. Schiffmann, M. E. Varner, J. Vázquez, and the integral packages MOLECULE (J. Almlöf and P. R. Taylor), PROPS (P. R. Taylor), and ABACUS (T. Helgaker, H. J. Aa. Jensen, P. Jørgensen, and J. Olsen). For the current version, see http://www.aces2.de.
22. T. H. Dunning, Jr., J. Chem. Phys. 0021-9606 90, 1007 (1989) 10.1063/1.456153;
23. A. K. Wilson, D. E. Woon, K. A. Peterson, and T. H. Dunning, Jr., J. Chem. Phys. 0021-9606 110, 7667 (1999). 10.1063/1.478678
24. A. D. Walsh, J. Chem. Soc. 0368-1769 2306 (1953). 10.1039/jr9530002306
25. W. Kutzelnigg, Angew. Chem., Int. Ed. Engl. 0570-0833 23, 272 (1984). 10.1002/anie.198402721
26. D. G. Gilheany, Chem. Rev. (Washington, D.C.) 0009-2665 94, 1339 (1994). 10.1021/cr00029a008
27. International Tables for Crystallography, 2nd ed., edited by, A. J. C. Wilson, and, E. Prince, (Kluwer, Dordrecht, 1999), pp. 777-787.
28. D. A. Helms and W. Gordy, J. Mol. Spectrosc. 0022-2852 69, 473 (1978). 10.1016/0022-2852(78)90240-0
29. W. B. Olson, A. G. Maki, and R. L. Sams, J. Mol. Spectrosc. 0022-2852 55, 252 (1975). 10.1016/0022-2852(75)90268-4
30. G. Herzberg, Molecular Spectra and Molecular Structure II. Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945), p. 271.
31. L. Andrews, R. Withnall, and B. W. Moores, J. Phys. Chem. 0022-3654 93, 1279 (1989). 10.1021/j100341a022
32. K. Seppelt, Angew. Chem., Int. Ed. Engl. 0570-0833 15, 766 (1976). 10.1002/anie.197607662
33. A. J. Downs, G. P. Gaskill, and S. B. Saville, Inorg. Chem. 0020-1669 21, 3385 (1982). 10.1021/ic00139a023
34. O. N. Ulenikov, A. E. Cheglokov, G. A. Shevchenko, M. Winnewisser, and B. P. Winnewisser, J. Mol. Spectrosc. 0022-2852 157, 141 (1993). 10.1006/jmsp.1993.1012
35. W. Schneider, W. Thiel, and A. Komornicki, J. Phys. Chem. 0022-3654 94, 2810 (1990). 10.1021/j100370a017
36. D. -S. Yang, M. Z. Zgierski, A. B́rces, P. A. Hackett, P. N. Roy, A. Martinez, T. Carrington, Jr., D. R. Salahub, R. Fournier, T. Pang, and C. Chen, J. Chem. Phys. 0021-9606 105, 10663 (1996). 10.1063/1.472873
37. S. Li and D. J. Clouthier (unpublished).
38. E. V. Doktorov, I. A. Malkin, and V. I. Man'ko, J. Mol. Spectrosc. 0022-2852 64, 302 (1977). 10.1016/0022-2852(77)90269-7
39. R. J. Buenker and S. D. Peyerimhoff, Chem. Rev. (Washington, D.C.) 0009-2665 74, 127 (1974). 10.1021/cr60288a002