Ab initio study of the torsional potential energy surfaces of N 2O3 and N2O4: Origin of the torsional barriers

Journal of Chemical Physics

Volumn 126, Issue 15, 2007, Pages

  Halpern, Arthur M ^a   Glendening, Eric D ^a  

^a INDIANA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COSINE EXPANSION; HYPERCONJUGATIVE STABILIZATION; TORSIONAL FREQUENCY;

CHEMICAL BONDS; COORDINATION REACTIONS; ELECTRONIC PROPERTIES; NITROGEN COMPOUNDS; OPTIMIZATION; TORSIONAL STRESS;

POTENTIAL ENERGY;

EID: 34247390718     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2713756     Document Type: Article

References (40)

1. B. J. Finlayson-Pitts and J. N. Pitts, Jr., Chemistry of the Upper and Lower Atmosphere, (Academic, San Diego, CA, 2000), pp. 264-277.
2. -1 at 298 K [C. A. Cantrell, R. E. Shetter, J. C. Calvert, G. S. Tyndall, and J. J. Orlando, J. Phys. Chem. 97, 9141 (1993)];
3. -1 at 298 K [B. Markwalder, P. Goezel, and H. Van den Bergh, ibid. 97, 5260 (1993)].
4. A. D. Becke, J. Chem. Phys. 98, 5648 (1993);
5. P. J. Stephen, F. J. Devlin, C. F. Chablowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994);
6. R. H. Hertwig and W. Koch, Chem. Phys. Lett. 268, 345 (1997).
7. C. Hampel, K. Peterson, and H.-J. Werner. Chem. Phys. Lett. 190, 1 (1992) and references cited therein.
8. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
9. M. W. Schmidt, K. K. Baldridge, J. A. Boatz et al., GAMESS, version Feb. 22, 2006;
10. J. Comput. Chem. 14, 1347 (1993).
11. H.-J. Werner, P. J. Knowles, R. Lindh et al., MOLPRO, v. 2006.1, is a package of ab initio programs.
12. C. Gonzalez and H. B. Schlegel, J. Chem. Phys. 90, 2154 (1989).
13. K. A. Peterson, D. E. Woon, and T. H. Dunning, Jr., J. Chem. Phys. 100, 7410 (1994).
14. D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. 101, 8877 (1994).
15. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, and F. Weinhold, NBO 5.0, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2001.
16. M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., GAUSSIAN 03, Revision C.01, Gaussian, Inc., Wallingford, CT, 2004.
17. B. W. McClelland, G. Gundersen, and K. Hedberg, J. Chem. Phys. 56, 4541 (1971).
18. F. Bolduan, H. J. Jodl, and A. Loewenschuss, J. Chem. Phys. 80, 1739 (1984).
19. C. H. Bibart and G. E. Ewing, J. Chem. Phys. 61, 1284 (1974).
20. J. Koput, J. W. G. Seibert, and B. P. Winnewisser, Chem. Phys. Lett. 204, 183 (1993).
21. A. Givan and A. Loewenschuss, J. Chem. Phys. 93, 93 (1990).
22. J. K. Holland, M. Varleer, R. Petrisse, and M. Herman, Chem. Phys. Lett. 194, 175 (1992).
23. B. Andrews and A. Anderson, Chem. Phys. 74, 1534 (1981).
24. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules, Molecular Spectra and Molecular Structure Vol. 2 (Van Nostrand, New York, 1945), pp. 225-227.
25. J. Koput, Chem. Phys. Lett. 240, 553 (1995).
26. A. H. Brittain, A. P. Cox, and R. L. Kuczkowski, Trans. Faraday Soc. 65, 1963 (1969).
27. E. F. Horn and F. P. Dickey, Mol. Phys. 23, 287 (1972).
28. J. L. Hardwick and J. C. D. Brand, Can. J. Phys. 54, 80 (1976).
29. C. H. Bibart and G. E. Ewing, J. Chem. Phys. 61, 1293 (1974).
30. E. M. Nour, L.-H. Chen, and J. Laane, J. Phys. Chem. 87, 1113 (1983).
31. G. M. Bradley, W. Siddall, H. L. Strauss, and E. L. Varetti, J. Phys. Chem. 79, 1949 (1975).
32. A. Stirling, I. Pápai, J. Mink, and D. R. Salahub, J. Chem. Phys. 100, 2910 (1994).
33. G. N. Lewis and M. Randall, Thermodynamics, revised by K. S. Pitzer and L. Brewer (McGraw-Hill, New York, 1961) pp. 438-440.
34. K. R. Loos and Hs. H. Günthard, J. Chem. Phys. 46, 1200 (1967).
35. M. W. Chase, Jr., J. Phys. Chem. Ref. Data Monogr. 9, 1626 (1998).
36. C. W. Bauschlicher, Jr., A. Komornicki, and B. Roos, J. Am. Chem. Soc. 105, 745 (1983).
37. T. F. Redmond and B. B. Wayland, J. Phys. Chem. 72, 3038 (1968).
38. J. M. Howell and J. R. Van Wazer, J. Am. Chem. Soc. 96, 7902 (1974).
39. B. M. Gimarc, S. A. Khan, and M. C. Kohn, J. Am. Chem. Soc. 100, 1996 (1978).
40. R. D. Harcourt and F. L. Skrezenek, J. Phys. Chem. 94, 1996 (1978).