The hydroperoxy radical and its closed-shell 'analogues': Ab initio investigations

Chemical Physics Letters

Volumn 388, Issue 1-3, 2004, Pages 158-163

  Bil, Andrzej ^a   Latajka, Zdzisław ^a  

^a UNIVERSITY OF WROC AW   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

HYDROPEROXIDE DERIVATIVE; RADICAL;

AB INITIO CALCULATION; ARTICLE; GEOMETRY; INFRARED SPECTROSCOPY; MATHEMATICAL ANALYSIS; MOLECULAR MECHANICS; PROTON TRANSPORT; SIMULATION;

EID: 1842473588     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2004.02.079     Document Type: Article

References (22)

1. Nelander B. J. Phys. Chem. A. 101:1997;9092.
2. Nelander B., Engdahl A. Chem. Phys. 249:1999;215.
3. Nelander B., Svensson T. Chem. Phys. 262:2000;445.
4. Nelander B., Svensson T., Karlström G. Chem. Phys. 265:2001;323.
5. Bair R.A., Goddard III W.A. J. Am. Chem. Soc. 104:1982;2719.
6. Besler B.H., Sevilla M.D., MacNeille P. J. Phys. Chem. 90:1986;6446.
7. Boyd S.L., Boyd R.J., Barclay L.R.C. J. Am. Chem. Soc. 112:1990;5724.
8. Krishnan R., Binkley J.S., Seeger R., Pople J.A. J. Chem. Phys. 72:1980;650.
9. McLean A.D., Chandler G.S. J. Chem. Phys. 72:1980;5639.
10. Frisch M.J., Pople J.A., Binkley J.S. J. Chem. Phys. 80:1984;3265.
11. Frisch M.J.et al. GAUSSIAN 03, Revision B.01. 2003;Gaussian, Inc. Pittsburgh, PA.
12. GAMESS: Schmidt M.W., Baldridge K.K., Boatz J.A., Elbert S.T., Gordon M.S., Jensen J.H., Koseki S., Matsunaga N., Nguyen K.A., Su S.J., Windus T.L., Dupuis M., Montgomery J.A. J. Comput. Chem. 14:1993;1347.
13. Francisco J.S., Zhao Y. Mol. Phys. 72:1991;1207.
14. Lubic K.G., Amano T. J. Chem. Phys. 81:1984;4826.
15. Pearson E.F., Kim H. J. Chem. Phys. 57:1972;4230.
16. Pawlowski F., Jorgensen P., Olsen J., Hegelund F., Helgaker T., Gauss J., Bak K.L., Stanton J.F. J. Chem. Phys. 116:2002;6482.
17. Goleb J.A., Claassen H.H., Studier M.H., Appelman E.H. Spectrochim. Acta A. 28:1972;65.
18. Redington R.L., Olson W.B., Cross P.C. J. Chem. Phys. 36:1962;1311.
19. Hunt R.H., Leacock R.A., Peters C.W., Hecht K.T. J. Chem. Phys. 42:1965;1931.
20. Cremer D., Christen D. J. Mol. Spectrosc. 74:1979;480.
21. Koput J. J. Mol. Spectrosc. 115:1986;438.
22. Matsunaga N., Chaban G.M., Gerber R.B. J. Chem. Phys. 117:2002;3541.