Reaction of a Mo atom with H2, N2, and O2: A density functional study

Journal of Physical Chemistry A

Volumn 101, Issue 8, 1997, Pages 1532-1541

  Martínez, Ana ^a,b   Köster, Andreas M ^a,c   Salahub, Dennis R ^a  

^a UNIVERSITÉ DE MONTRÉAL   (Canada)

^b UNIVERSIDAD AUTÓNOMA METROPOLITANA   (Mexico)

^c LEIBNIZ UNIVERSITY HANNOVER   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; CHARGE TRANSFER; ELECTRONIC DENSITY OF STATES; ELECTRONIC STRUCTURE; HARMONIC ANALYSIS; HYDROGEN; MOLECULAR STRUCTURE; MOLYBDENUM; NITROGEN; OXYGEN; PROBABILITY DENSITY FUNCTION; SURFACE TENSION;

DENSITY FUNCTIONAL THEORY; DISSOCIATION LIMIT; EQUILIBRIUM GEOMETRIES; GAUSSIAN TYPE ORBITALS; TWO STEP CHARGE TRANSFER PROCESS;

REACTION KINETICS;

EID: 0031075625     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp961862i     Document Type: Article

References (41)

1. Hintermann, A.; Manninen, M. Phys. Rev. B 1983, 27, 7262.
2. Ekardt, W. Phys. Rev. B. 1988, 37, 9993.
3. Upton, T. H. Phys. Rev. Lett. 1986, 56, 2168.
4. Robles, J.; Iñiguez, M. P.; Alonso, J. A.; Mananes, A. Z. Phys. D 1989, 13, 269.
5. Fournier, R. Int. J. Quantum. Chem. 1994, 52, 973.
6. Geusic, M. E.; Morse, M. D.; Smalley, R. E. J. Chem. Phys. 1985, 82, 590.
7. Morse, M. D.; Geusic, M. E.; Heath, J. R.; Smalley, R. E. J. Chem. Phys. 1985, 82, 2293.
8. Lian, L.; Mitchell, S. A.; Rayner, D. M. J. Phys. Chem. 1994, 98, 11637.
9. Mitchell, S. A. Personal comunication, 1994.
10. Siegbahn, P. E. M.; Blomberg, M. R. A.; Bauschlicher, C. W. J. Chem. Phys. 1984, 81, 1373.
11. Ruiz, M. E.; Garcia-Prieto, J.; Novaro, O. J. Chem. Phys. 1984, 80, 1529.
12. Garcia-Prieto, J.; Ruiz, M. E.; Poulain, E.; Ozin, G. A.; Novaro, O. J. Chem. Phys. 1984, 81, 5920.
13. Garcia-Prieto, J.; Ruiz, M. E.; Novaro, O. J. Am. Chen. Soc. 1985, 107, 5635.
14. Novaro, O.; Garcia-Prieto, J.; Poulain, E.; Ruiz, M. E. J. Mol. Struct.: THEOCHEM 1986, 135, 79.
15. Balasubramanian, K. Chem. Phys. Lett. 1987, 135, 288.
16. Balasubramanian, K.; Feng, P. Y.; Liao, M. Z. J. Chem. Phys. 1988, 88, 6955.
17. Balasubramanian, K.; Wang, J. Z. J. Chem. Phys. 1989, 91, 7761.
18. Li, J.; Balasubramanian, K. J. Phys. Chem. 1990, 94, 545.
19. Poulain, E.; Colmenares-Landin, F.; Castillo, S.; Novaro, O. J. Mol. Struct. THEOCHEM 1990, 210, 337.
20. Martinez-Magadan, J. M.; Ramirez-Solis, A.; Novaro, O. Chem. Phys. Lett. 1991, 186, 107.
21. Colmenares-Landin, F.; Castillo, S.; Martinez-Magadan, J. M.; Novaro, O.; Poulain, E. Chem. Phys. Lett. 1992, 189, 378.
22. Sanchez, M.; Ruette, F.; Hernandez, A. J. J. Phys. Chem. 1992, 96, 823-828.
23. Siegbahn, P. E. M.; Blomberg, M. R. A. Chem. Phys. 1984, 87, 189.
24. Bauschlicher, C. W.; Pettersson, L. G. M.; Siegbahn, P. E. M. J. Chem. Phys. 1987, 87, 2129.
25. DEMON: User's guide, version 1.0 beta, Biosym Technologies: San Diego, 1992.
26. Köster, A. M.; Leboeuf, M.; Salahub, D. R. deMon-properties, Université de Montreal, 1995.
27. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
28. Perdew, J. P.; Wang, Y. Phys. Rev. B. 1986, 33, 8800.
29. Perdew, J. P. Phys. Rev. B. 1986, 33, 8822.
30. Perdew, J. P. Phys. Rev. B. 1986, 34, 7406E.
31. Godbout, N.; Salahub, D. R.; Andzelm, J.; Wimmer, E. Can. J. Chem. 1992, 70, 560.
32. Becke, A. D. J. Chem. Phys. 1988, 88, 2547.
33. Schlegel, H. B. Ab-initio Methods in Quantum Chemistry-I; Wiley: New York, 1987.
34. Martinez, A.; Vela, A.; Salahub, D. R. Int. J. Quantum Chem., in press.
35. Moore, C. E. Atomic Energy Levels. As Derived from the Analyses of Optical Spectra; United States Department of Commerce. National Bureau of Standards: Washington, D.C., 1949.
36. Fournier, R.; Andzelm, J.; Goursot, A.; Russo, N.; Salahub, D. R. J. Chem. Phys. 1995, 93, 2919.
37. Harris, D. C.; Bertolucci, M. D. Symmetry and spectroscopy. An introduction to vibrational and electronic spectroscopy.; Dover Publications: New York, 1989.
38. Ruiz, E.; Salahub, D. R.; Vela, A. J. Am. Chem. Soc. 1995, 117, 1141.
39. Salahub, D. R.; Fournier, R.; Mlynarski, P.; Papai, I.; St-Amant, A.; Ushio, J. In Density Functional Methods in Chemistry; Labanowski, J., Andzelm, J., Eds.; Springer-Verlag: Berlin, 1991.
40. Ziegler, T. Chem. Rev. 1991, 91, 651.
41. Huber, K. P.; Herzberg, G. Molecular Spectra and Molecular Structure; Van Nostrand-Reinhold: New York, 1979; Vol 4.