Theoretical study of the gas phase Sc + (NO, O2) → ScO + (N, O) reactions

Journal of Physical Chemistry A

Volumn 106, Issue 41, 2002, Pages 9600-9605

  Kim, Kyoung Hoon ^a   Lee, Yoon Sup ^a   Kim, Dongwook ^b   Kim, Kwang S ^b   Jeung, Gwang Hi ^c  

^a Korea Advanced Institute of Science and Technology (KAIST)   (South Korea)

^b Pohang University of Science and Technology (POSTECH)   (South Korea)

^c AIX MARSEILLE UNIVERSITY   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; CHEMICAL BONDS; GROUND STATE; ISOMERS; MASS SPECTROMETRY; NITROGEN OXIDES; OPTIMIZATION; OXYGEN; PROBABILITY DENSITY FUNCTION; SCANDIUM;

CONFIGURATION INTERACTION METHODS; CONFIGURATION STATE FUNCTIONS; ELECTRON TRANSFER; EXOERGIC REACTION; GAS-PHASE MASS SPECTROMETRY; POTENTIAL ENERGY SURFACES; SINGLE-AND DOUBLE CONFIGURATION INTERACTION; ZERO POINT ENERGY CORRECTIONS;

OXIDATION;

EID: 0037126405     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp021915y     Document Type: Article

References (35)

1. Manos, D. M.; Parson, J. M. J. Chem. Phys. 1975, 63, 3575
2. Liu, K.; Parson, J. M. J. Chem. Phys. 1977, 67, 1814
3. Manos, D. M.; Parson, J. M. J. Chem. Phys. 1978, 69, 231
4. Parson, J. M.; Geiger, L. C.; Conway, T. J. J. Chem. Phys. 1981, 74, 5595.
5. Chalek, C. L.; Gole, J. L. J. Chem. Phys. 1976, 65, 2845
6. Dubois, L. H.; Gole, J. L. J. Chem. Phys. 1977, 66, 779.
7. Naulin, C.; Hedgecock, I. M.; Costes, M. Chem. Phys. Lett. 1997, 266, 335.
8. Vetter, R.; Naulin, Ch.; Costes, M. Phys. Chem. Chem. Phys. 2000, 2, 643.
9. Ritter, D.; Weisshaar, J. C. J. Phys. Chem. 1989, 93, 1576
10. Ritter, D.; Weishaar, J. C. J. Phys. Chem. 1990, 94, 4907.
11. Brown, C. E.; Mitchell, S. A.; Hackett, P. A. J. Phys. Chem. 1991, 95, 1062.
12. Clemmer, D. E.; Honma, K.; Koyano, I. J. Phys. Chem. 1993, 97, 11 480.
13. Chertihin, G. V.; Andrews, L.; Rosi, M.; Bauschlicher, C. W., Jr. J. Phys. Chem. 1997, 101, 9085
14. Chertihin, G. V.; Andrews, L.; Rosi, M.; Bauschlicher, C. W., Jr. 1995, 99, 6356.
15. Kushto, G. P.; Zhou, M.; Andrews, L.; Bauschlicher, C. W., Jr. J. Phys. Chem. 1999, 103, 1115.
16. Bauschlicher, C. W., Jr.; Langhoff, S. R.; Partridge, H.; Sodupe, M. J. Phys. Chem. 1993, 97, 856.
17. Bauschlicher, C. W., Jr.; Zhou, M.; Andrews, L.; Johnson, J. R. T.; I. Panas Snis, A.; Roos, B. O. J. Phys. Chem. 1999, 103, 5463.
18. Lyne, P. D.; Mingos, D. M. P.; Ziegler, T.; Downs, A. J. Inog. Chem. 1993, 32, 4785.
19. Hrušák, J.; Koch, W.; Schwarz, H. J. Chem. Phys. 1994, 101, 3989.
20. Gutsev, G. L.; Rao, B. K.; Jena, P. J. Phys. Chem. A 2000, 104, 11961.
21. Lambert, D. L. In Molecules in the Stellar Environment; Jorgensen, U. G., Ed.; Springer-Verlag: Berlin 1994.
22. Luc, P.; Vetter, R. J. Chem. Phys. 2001, 115, 11 106.
23. Jeung, G.-H.; Luc, P.; Vetter, R.; Kim, K. H.; Lee, Y. S. PCCP 2002, 4, 596.
24. Clementi, E.; Roetti, C. Atom. Data Nucl. Data Tables 1974, 14, 177.
25. Kim, K. H.; Lee, Y. S.; Moon, J.-H.; Kim, Y.; Jeung, G.-H., to be published.
26. A package of ab initio program written by Werner, H. J.; Knowles, P. J. with contributions from Almlöf.; Amos, R. D.; Deegan, M. J. O.; Elbert, S. T.; Hampel, C.; Meyer, W.; Peterson, K.; Pitzer, R.; Stone, A. J.; Taylor, P. R.; Lindh, R. (1996).
27. Version 4: Andersson, K.; Blomberg, M. R. A.; Fülscher, M. P.; Karlström, G.; Lindh, R.; Malmqvist, P.-A.; Neogrády, P.; Olsen, J.; Roos, B. O.; Sadlej, A. J.; Schüz, M.; Seijo, L.; Serrano-Andrés, L.; Siegbahn, P. E. M.; Widmark, P.-O. Lund University 1997.
28. Huber, K. P.; Herzberg, G. In Constants of Diatomic Molecules; Van Nostrand Reinhold: New York 1979.
29. Rice, S. F.; Childs, W. J.; Field, R. W. J. Mol. Spectrosc. 1989, 133, 22.
30. Rostai, M.; Wahlbeck, P. G. J. Chem. Thermodyn. 1999, 31, 255.
31. Ames, L. L.; Walsh, P. N.; White, D. J. Phys. Chem. 1967, 71, 2707.
32. Bauschlicher, C. W., Jr.; Maitre, P. Theor. Chim. Acta 1995, 90, 189.
33. Jeung, G.-H.; Koutecký, J. J. Chem. Phys. 1988, 88, 3747.
34. Moore, C. E. Atomic Energy Levels; NBS (US), Circular 467, 1971; Vol. 2.
35. Clemmer, D. E.; Dalleska, N. F.; Armentrout, P. B. Chem. Phys. Lett. 1992, 190, 259.