Photodissociation mechanism of nitramide: A CAS-SCF and MS-CASPT2 study

Journal of Physical Chemistry A

Volumn 109, Issue 32, 2005, Pages 7172-7180

  Arenas, Juan F ^a   Otero, Juan C ^a   Peláez, Daniel ^a   Soto, Juan ^a  

^a UNIVERSITY OF MÁLAGA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

DECOMPOSITION; ELECTRONIC STRUCTURE; PERTURBATION TECHNIQUES; PHOTOCHEMICAL REACTIONS; PHOTODISSOCIATION; POTENTIAL ENERGY; ULTRAVIOLET SPECTROGRAPHS;

COMPLETE ACTIVE SPACE SELF-CONSISTENT FIELD (CAS-SCF); NITRAMIDE; PHOTODECOMPOSITION; RADIATIONLESS DEACTIVATION;

NITROGEN COMPOUNDS;

EID: 24644465160     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp058100k     Document Type: Article

References (36)

1. Häussler, A.; Klapötke, T.; Piotrowski, H. Z. Naturforsch. 2002, 57b, 151.
2. Stals, J.; Barraclough, C. G.; Buchanan, A. S. Trans. Faraday Soc. 1969, 65, 904.
3. (a) Nagakura, S. J. Chem. Phys. 1955, 23, 1441.
4. (b) Kaya, K.; Kuwata, K.; Nagakura, S. Bull. Chem. Soc. Jpn. 1964, 37, 1055.
5. Harris, L. E. J. Chem. Phys. 1973, 58, 5615.
6. Oxley, J. C.; Hiskey, M.; Naud, D.; Szekeres, R. J. Phys. Chem. 1992, 96, 2505.
7. Nigenda, S. E.; McMillen, D. F.; Golden, D. M. J. Phys. Chem. 1989, 93, 1124.
8. Stewart, P. H.; Jefreys, J. B.; Zellweger, J.-M.; McMillen, D. F. J. Phys. Chem. 1989, 93, 3357.
9. Lazarou, Y. G.; Papagiannakopoulos, P. J. Phys. Chem. 1990, 94, 7114.
10. Mialocq, J.-C.; Stephenson, J. C. Chem. Phys. Lett. 1986, 123, 390.
11. McQuaid, M. J.; Miziolek, A. W.; Sausa, R. C.; Merrow. C. N. J. Phys. Chem. 1991, 95, 2713.
12. Mebel, A. M.; Hsu, C.-C.; Lin, M. C.; Morokuma, K. J. Chem. Phys. 1995, 103, 5640.
13. Widmark, P.-O.; Malmqvist, P.-Å.; Roos, B. O. Theor. Chim. Acta 1990, 77, 291.
14. Roos, B. O. In Advances in Chemical Physics; Ab Initio Methods in Quantum Chemistry II; Lawley, K. P., Ed.; Wiley: Chichester, England, 1987; Chapter 69, p 399.
15. Andersson, K. et al. MOLCAS Version 6.0, Lund University, Sweden.
16. Frisch, M. J. et al. Gaussian 03, Revision B.04.
17. (a) Arenas, J. F.; Centeno, S. P.; López-Tocón, I.; Peláez, D.; Soto, J. J. Mol. Struct. (THEOCHEM) 2003, 630, 17.
18. (b) Arenas, J. F.; Otero, J. C.; Peláez, D.; Soto, J. J. Chem. Phys. 2003, 119, 7814.
19. (c) Arenas, J. F.; Otero, J. C.; Peláez, D.; Soto, J.; Serrano-Andrés, L. J. Chem. Phys. 2004, 127, 4127.
20. (d) Arenas, J. F.; Otero, J. C.; Peláez, D.; Soto, J. J. Chem. Phys. 2005, 122, 084324.
21. Finley, J.; Malmqvist, P.-Å.; Roos, B. O.; Serrano-Andrés, L. Chem. Phys. Lett. 1998, 288, 299.
22. Forsberg, N.; Malmqvist, P.-Å. Chem. Phys. Lett. 1997, 274, 196.
23. Arenas, J. F.; Marcos, J. I.; López-Tócon, I,; Otero, J. C.; Soto, J. J. Chem. Phys. 2000, 113, 2282.
24. Malmqvist, P.-Å. Int. L Quantum Chem. 1986, 30, 470.
25. Hess, B. A.; Marian, C.; Wahlgren, U.; Gropen, O. Chem. Phys. Lett. 1996, 257, 965.
26. Malmqvist, P.-Å; Roos, B. O.; Schimmelpfenning, B. Chem. Phys. Lett. 2002, 357, 230.
27. Ribbing, C.; Gilliams, B.; Pierloot, K.; Roos, B. O.; Karlström, G. J. Chem. Phys. 1998 109, 3145.
28. Furlani, T. R.; King, H. F. J. Chem. Phys. 1985, 82, 5577.
29. Barone, V.; Cossi, M. J. Phys. Chem. A 1998, 102, 1995.
30. Cossi, M.; Rega, N.; Scalmani, G.; Barone, V. J. Chem. Phys. 2001, 114, 569.
31. Tyler, J. K. J. Mol. Spectrosc. 1963, 11, 39.
32. Yarkony, D. R. J. Chem. Phys. 1990, 92, 2457.
33. Davidson, E. R.; Borden, W. T. J. Phys. Chem. 1983, 87, 4783.
34. Maiti, B.; Schatz, G. C. J. Chem. Phys. 2003, 119, 12360.
35. Hoffmann, M. R.; Schatz, G. C. J. Chem. Phys. 2000, 113, 9456.
36. Bode, B. M.; Gordon, M. S. J. Mol. Graphics Modell. 1999, 16, 133.