Importance of vibronic effects on the circular dichroism spectrum of dimethyloxirane

Journal of Chemical Physics

Volumn 122, Issue 23, 2005, Pages

  Neugebauer, Johannes ^a   Jan Baerends, Evert ^a   Nooijen, Marcel ^b   Autschbach, Jochen ^c  

^a VU UNIVERSITY AMSTERDAM   (Netherlands)

^b UNIVERSITY OF WATERLOO   (Canada)

^c UNIVERSITY AT BUFFALO   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY-FUNCTIONAL THEORY; DICHROISM SPECTRUM; DIMETHYLOXIRANE; VIBRONIC EFFECTS;

APPROXIMATION THEORY; BANDWIDTH; COUPLINGS; ELECTRIC EXCITATION; ERROR ANALYSIS; PROBABILITY DENSITY FUNCTION; STRETCHING;

MOLECULAR VIBRATIONS;

EID: 23344444742     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1927519     Document Type: Article

References (52)

1. Circular Dichroism Principles and Applications, edited by, N. Berova, and, R. W. Woody, (VCH, New York, 2000).
2. A. Moscowitz, Adv. Chem. Phys. 4, 67 (1962).
3. A. E. Hansen and T. D. Bouman, Adv. Chem. Phys. 44, 545 (1980).
4. A. E. Hansen, B. Voigt, and S. Rettrup, Int. J. Quantum Chem. 23, 595 (1983).
5. M. Carnell, S. D. Peyerimhoff, A. Breest, K. H. Gödderz, P. Ochmann, and J. Hormes, Chem. Phys. Lett. 180, 477 (1991).
6. M. Carnell, S. Grimme, and S. D. Peyerimhoff, Chem. Phys. 179, 385 (1994).
7. M. Carnell and S. D. Peyerimhoff, Chem. Phys. 183, 37 (1994).
8. C. Diedrich and S. Grimme, J. Phys. Chem. A 107, 2524 (2003).
9. M. C. Tam, N. J. Russ, and T. D. Crawford, J. Chem. Phys. 121, 3550 (2004).
10. M. E. Casida, in Recent advances in density functional methods, edited by, D. P. Chong, (World Scientific, Singapore, 1995), Vol. 1, pp. 155-192.
11. K. Yabana and G. F. Bertsch, Phys. Rev. A 60, 1271 (1999).
12. F. Furche, J. Chem. Phys. 114, 5982 (2001).
13. J. Autschbach and T. Ziegler, J. Chem. Phys. 116, 891 (2002).
14. J. Autschbach, T. Ziegler, S. J. A. van Gisbergen, and E. J. Baerends, J. Chem. Phys. 116, 6930 (2002).
15. K. D. Bak, A. E. Hansen, K. Ruud, T. Helgaker, J. Olsen, and P. Jørgensen, Theor. Chim. Acta 90, 441 (1995).
16. M. Pecul, K. Ruud, and T. Helgaker, Chem. Phys. Lett. 388, 110 (2004).
17. M. Krykunov and J. Autschbach (to be submitted).
18. J. Horwitz, E. H. Strickland, and C. Billups, J. Am. Chem. Soc. 91, 184 (1969).
19. J. Horwitz, E. H. Strickland, and C. Billups, J. Am. Chem. Soc. 92, 2119 (1970).
20. M. Z. Zgierski and M. Pawlikowski, J. Chem. Phys. 70, 3444 (1979).
21. M. Pawlikowski and M. Z. Zgierski, J. Chem. Phys. 76, 4789 (1982).
22. M. Z. Zgierski and M. Pawlikowski, J. Chem. Phys. 79, 1616 (1983).
23. M. Pilch and M. Pawlikowski, J. Chem. Soc., Faraday Trans. 94, 227 (1998).
24. P. R. T. Schipper, O. V. Gritsenko, S. J. A. van Gisbergen, and E. J. Baerends, J. Chem. Phys. 112, 1344 (2000).
25. O. V. Gritsenko, P. R. T. Schipper, and E. J. Baerends, Chem. Phys. Lett. 302, 199 (1999).
26. O. V. Gritsenko, P. R. T. Schipper, and E. J. Baerends, Int. J. Quantum Chem. 76, 407 (2000).
27. W. Moffit and A. Moscowitz, J. Chem. Phys. 30, 648 (1959).
28. H. F. Hameka, J. Chem. Phys. 41, 3612 (1964).
29. O. E. Weigang, J. Chem. Phys. 43, 71 (1965).
30. O. E. Weigang, J. Chem. Phys. 43, 3609 (1965).
31. D. J. Caldwell, J. Chem. Phys. 51, 984 (1969).
32. S. H. Lin, J. Chem. Phys. 55, 3546 (1971).
33. T. G. Dewey, J. Chem. Phys. 83, 486 (1985).
34. M. Nooijen and A. Hazra, VIBRON-A program for Vibronic Coupling and Franck-Condon calculations. With contributions from J. Stanton and K. Sattelmeyer, University of Waterloo, 2003.
35. A. Hazra, H. H. Chang, and M. Nooijen, J. Chem. Phys. 121, 2125 (2004).
36. A. Hazra and M. Nooijen, Phys. Chem. Chem. Phys. 7, 1759 (2005).
37. W. Domcke and L. S. Cederbaum, Adv. Chem. Phys. 36, 205 (1977).
38. E. J. Heller, Acc. Chem. Res. 14, 368 (1981).
39. E. J. Heller, R. L. Sundberg, and D. Tannor, J. Phys. Chem. 86, 1822 (1982).
40. Amsterdam density functional program, Theoretical Chemistry, Vrije Universiteit, Amsterdam, URL: http://www.scm.com.
41. G. te Velde, F. M. Bickelhaupt, E. J. Baerends, C. Fonseca Guerra, S. J. A. van Gisbergen, J. G. Snijders, and T. Ziegler, J. Comput. Chem. 22, 931 (2001).
42. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
43. J. P. Perdew, in Electronic Structure of Solids '91, edited by, P. Ziesche, and, H. Eschrig, (Akademie, Berlin, 1991), p. 11.
44. J. P. Perdew, K. Burke, and Y. Wang, Phys. Rev. B 54, 16533 (1996).
45. M. Nooijen, Int. J. Quantum Chem. 95, 768 (2003).
46. J. Neugebauer, E. J. Baerends, and M. Nooijen, J. Chem. Phys. 121, 6155 (2004).
47. J. Neugebauer, E. J. Baerends, and M. Nooijen, J. Phys. Chem. A 109, 1168 (2005).
48. J. Guan, P. Duffy, J. T. Carter, D. P. Chong, K. C. Casida, M. E. Casida, and M. Wrinn, J. Chem. Phys. 98, 4753 (1993).
49. S. J. A. van Gisbergen, J. G. Snijders, and E. J. Baerends, J. Chem. Phys. 103, 9347 (1995).
50. S. J. A. van Gisbergen, F. Kootstra, P. R. T. Schipper, O. V. Gritsenko, J. G. Snijders, and E. J. Baerends, Phys. Rev. A 57, 2556 (1998).
51. J. Autschbach, T. Ziegler, S. Patchkovskii, S. J. A. van Gisbergen, and E. J. Baerends, J. Chem. Phys. 117, 581 (2002).
52. B. Le Guennic, W. Hieringer, A. Goerling, and J. Autschbach, J. Phys. Chem. A (2005) in press.