Low-lying electronic states of difluorodioxirane

Journal of Chemical Physics

Volumn 118, Issue 22, 2003, Pages 10065-10072

  Song, Jie ^a   Khait, Yuriy G ^a,b   Wang, Hefeng ^a   Hoffmann, Mark R ^a  

^a UNIVERSITY OF NORTH DAKOTA   (United States)

^b Prikladnaya Khimiya Russian Scientific Center   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; CHEMICAL BONDS; DISSOCIATION; ELECTRONIC DENSITY OF STATES; ELECTRONIC STRUCTURE; GROUND STATE; LIGHT ABSORPTION; MOLECULAR STRUCTURE; PERTURBATION TECHNIQUES; SPECTROSCOPIC ANALYSIS; THERMODYNAMIC STABILITY;

DIFLUORODIOXIRANE; EXCITED STATES; LOW LYING LECTRONIC STATES; SECOND ORDER GENERALIZED VAN VLECK PERTURBATION THEORY;

ORGANIC COMPOUNDS;

EID: 0038270442     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1571518     Document Type: Article

References (38)

1. R. W. Murray, Chem. Rev. 89, 1187 (1989).
2. R. W. Murray, in Molecular Structure and Energetics: Unconventional Chemical Bonding, edited by J. F. Liebman and A. Grenberg (VCH, New York, 1988), Vol. 6, p. 311.
3. W. Adam and A. K. Smerz, Bull. Soc. Chim. Belg. 105, 581 (1996).
4. M. Schulz, S. Liebsch, R. Kluge, and W. Adam, J. Org. Chem. 62, 188 (1997).
5. R. W. Murray, M. Singh, and N. P. Rath, Tetrahedron Lett. 39, 2899 (1998).
6. R. W. Murray and R. Jeyaraman, J. Org. Chem. 50, 2487 (1985).
7. G. Bucher and W. Sander, Chem. Ber. 125, 1851 (1992).
8. H. Bürger, P. Weinrath, G.A. Argüello, B. Jülicher, H. Willner, D. D. DesMarteau, and A. Russo, J. Mol. Spectrosc. 168, 607 (1994).
9. H. Bürger, P. Weinrath, G. A. Argüello, H. Willner, and B. Jülicher, J. Mol. Spectrosc. 171, 589 (1995).
10. B. Casper, D. Christen, H. G. Mack, H. Oberhammer, G. A. Argüello, B. Jülicher, M. Kronberg, and H. Willner, J. Phys. Chem. 100, 3938 (1996).
11. G. A. Argüello, G. Balzer-Jöllenbeck, B. Jülicher, and H. Willner, Inorg. Chem. 34, 603 (1995).
12. G.A. Argüello, B. Jülicher, S.E. Ulic, H. Willner, B. Casper, H. G. Mack, and H. Oberhammer, Inorg. Chem. 34, 2089 (1995).
13. D. Cremer, T. Schmidt, J. Gauss, and T. P. Radhakrishnan, Angew. Chem. Int. Ed. Engl. 27, 427 (1988).
14. E. Kraka, Z. Konkoli, D. Cremer, J. Fowler, and H. F. Schaefer III, J. Am. Chem. Soc. 118, 10595 (1996).
15. J. Song, Y. G. Khait, and M. R. Hoffmann, J. Phys. Chem. A 103, 521 (1999).
16. J. Song, Y. G. Khait, and M. R. Hoffmann, J. Phys. Chem. A 105, 779 (2001).
17. Y. G. Khait, J. Song, and M. R. Hoffmann, J. Chem. Phys. 117, 4133 (2002).
18. M. R. Hoffmann, Chem. Phys. Lett. 210, 193 (1993).
19. M. R. Hoffmann, J. Phys. Chem. 100, 6125 (1996).
20. T. J. Dudley and M. R. Hoffmann, Mol. Phys. (to be published).
21. T.H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
22. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
23. R. Bauernschmitt and R. Ahlrichs, Chem. Phys. Lett. 256, 454 (1996).
24. M. E. Casida, C. Jamorski, K. C. Casida, and D. R. Salahub, J. Chem. Phys. 108, 4439 (1998).
25. R. E. Stratmann, G. E. Scuseria, and M. J. Frisch, J. Chem. Phys. 109, 8218 (1998).
26. Y. G. Khait and M. R. Hoffmann, J. Chem. Phys. 108, 8317 (1998).
27. X. Assfeld, J. E. Almlöf, and D. Truhlar, Chem. Phys. Lett. 241, 438 (1995).
28. P. Durand and J. P. Malrieu, Adv. Chem. Phys. 67, 321 (1987).
29. Y. G. Khait, J. Song, and M. R. Hoffmann (unpublished).
30. S. Krebs and R. J. Buenker, J. Chem. Phys. 103, 5613 (1995).
31. Y. G. Khait and M. R. Hoffmann, in Low-Lying Potential Energy Surfaces, edited by M. R. Hoffmann and K. G. Dyall (ACS, Washington, DC, 2002), p. 176.
32. J. Song, "Theoretical study of substituted dioxiranes," Ph.D. thesis, University of North Dakota, Grand Forks, ND, 2002.
33. M. R. Hoffmann, C.D. Sherrill, M. L. Leininger, and H. F. Schaefer, III, Chem. Phys. Lett. 355, 183 (2002).
34. J. T. Golab, D. L. Yeager, and P. Jørgensen, Chem. Phys. 78, 175 (1983)
35. J. T. Golab, D. L. Yeager, and P. Jørgensen, J. Chem. Phys. 93, 83 (1985).
36. C. W. Bauschlicher, Jr. and D. R. Yarkony, J. Chem. Phys. 72, 1138 (1980).
37. M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., GAUSSIAN 98, Revision A.11.4, Gaussian, Inc., Pittsburgh, PA, 2002.
38. D. R. Stull and H. Prophet, JANAF Thermochemical Tables, 2nd ed., National Standard Reference Data System (U.S. GPO, Washington, D.C., 1971).