Theoretical study of the electronic states of Nb 4, Nb 5 clusters and their anions (Nb 4 -, Nb 5 -)

Journal of Chemical Physics

Volumn 121, Issue 9, 2004, Pages 4014-4032

  Majumdar, D ^a   Balasubramanian, K ^a,b,c  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

^c LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIZATION ENERGIES (AE); DISTORTED TRIGONAL BIPYRAMID (DTB); JAHN-TELLER EFFECTS; MULTIREFERENCE SINGLES AND DOUBLES CONFIGURATION INTERACTION (MRSDCI);

CARRIER CONCENTRATION; DEUTERIUM; DISSOCIATION; ELECTRONIC STRUCTURE; GROUND STATE; ION BEAMS; MASS SPECTROMETERS; PHOTOELECTRON SPECTROSCOPY; PHOTOIONIZATION; PROBABILITY DENSITY FUNCTION;

NIOBIUM COMPOUNDS;

EID: 4644343955     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1769358     Document Type: Article

References (44)

1. C. Berg, T. Schindler, G. Niedner-Schatteburg, and V. E. Bondybey, J. Chem. Phys. 102, 4870 (1995).
2. A. Berces, P. A. Hackett, L. Lian, S. A. Mitchell, and D. M. Rayner, J. Chem. Phys. 108, 5476 (1998).
3. H. Kietzmann, T. Morenzin, P. S. Bechthold, G. Gantefor, W. Eberhardt, D.-S. Yang, P. A. Hackett, R. Fournier, T. Pang, and C. Chen, Phys. Rev. Lett. 77, 4528 (1996).
4. A. B. Vakhtin and K. Sugawara, J. Chem. Phys. 111, 10859 (1999).
5. S. K. Loh, L. Lian, and P. B. Armentrout, J. Chem. Phys. 91, 6148 (1989).
6. D. A. Hales, L. Lian, and P. B. Armentrout, Int. J. Mass Spectrom. Ion Processes 102, 269 (1990).
7. V. E. Bondybey and J. H. English, J. Chem. Phys. 74, 6978 (1981).
8. T. G. Dietz, M. A. Duncan, D. E. Powers, and R. E. Smalley, J. Chem. Phys. 74, 6511 (1981).
9. M. E. Geusic, M. D. Morse, and R. E. Smalley, J. Chem. Phys. 82, 590 (1985).
10. M. D. Morse, M. E. Geusic, J. R. Heath, and R. E. Smalley, J. Chem. Phys. 83, 2293 (1985).
11. Y. M. Hamrick and M. D. Morse, J. Phys. Chem. 93, 6444 (1989).
12. P. P. Radi, G. von Helden, M. T. Hsu, P. R. Klemper, and M. T. Bowers, Int. J. Mass Spectrom. Ion Processes 109, 49 (1991).
13. D. B. Pederson, D. M. Rayner, B. Simard, M. A. Addicoat, M. A. Buntine, G. F. Metha, and A. Fielicke, J. Phys. Chem. A 108, 964 (2004).
14. M.-M. Rohmer and M. Benard, Chem. Rev. (Washington, D.C.) 100, 495 (2000).
15. S. Wei, B. C. Guo, H. T. Deng, K. Kerns, J. Purnell, S. A. Buzzu, and A. W. Castleman, Jr., J. Am. Chem. Soc. 116, 4475 (1994).
16. D. Dai, S. Roszak, and K. Balasubramanian, J. Phys. Chem. A 104, 9760 (2000).
17. J. E. Fowler, A. Garcia, and J. M. Ugalde, Phys. Rev. A 60, 3058 (1999).
18. L. Goodwin and D. R. Salahub, Phys. Rev. A 47, R774 (1993).
19. H. Gronbeck, A. Rosen, and W. Andreoni, Phys. Rev. A 58, 4630 (1998); M. B. Knickelbein and S. Yang, J. Chem. Phys. 93, 1476 (1990); 93, 5760 (1990).
20. H. Gronbeck, A. Rosen, and W. Andreoni, Phys. Rev. A 58, 4630 (1998); M. B. Knickelbein and S. Yang, J. Chem. Phys. 93, 1476 (1990); 93, 5760 (1990).
21. H. Gronbeck, A. Rosen, and W. Andreoni, Phys. Rev. A 58, 4630 (1998); M. B. Knickelbein and S. Yang, J. Chem. Phys. 93, 1476 (1990); 93, 5760 (1990).
22. R. Fournier, T. Pang, and C. Chen, Phys. Rev. A 57, 3683 (1998).
23. D. Majumdar and K. Balasubramanian, J. Chem. Phys. 119, 12866 (2003).
24. E. R. Davidson, J. Am. Chem. Soc. 99, 397 (1977).
25. I. B. Bersuker, Chem. Rev. (Washington, D.C.) 101, 1067 (2001).
26. I. B. Bersuker, The Jahn-Teller Effect and Vibrante Interaction in Modern Chemistry (Plenum, New York, 1984).
27. F. Jensen, J. Chem. Phys. 102, 6706 (1995).
28. R. G. Parr and W. Wang, Density Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1989).
29. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
30. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980).
31. C. Lee, W. Wang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
32. L. A. LaJohn, P. A. Christiansen, R. B. Ross, T. Atashroo, and W. C. Ermler, J. Chem. Phys. 87, 2812 (1987).
33. D. Majumdar and K. Balasubramanian, J. Chem. Phys. 115, 885 (2001).
34. S. R. Langhoff and E. R. Davidson, Int. J. Quantum Chem. S9, 183 (1975).
35. M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., GAUSSIAN 98, Revision A.7 (Gaussian, Inc., Pittsburgh, PA, 1998).
36. M. W. Schmidt et al., J. Comput. Chem. 14, 1347 (1993).
37. The major authors of ALCHEMY II are B. Liu, B. Lengsfield, and M. Yoshimine.
38. K. Balasubramanian, Chem. Phys. Lett. 127, 324 (1986).
39. M. Anderson, H. Gornbeck, L. Holmgren, and A. Rosen, in Laser Techniques for the State Selected State to State Chemistry III, edited by J. W. Hepburn (SPIE International Society for Optical Engineering, Bellingham, WA, 1995), Vol. 2548, p. 157.
40. K. Balasubramanian and X. Zhu, J. Chem. Phys. 114, 10375 (2001).
41. M. B. Knickelbein and S. Yang, J. Chem. Phys. 93, 5760 (1990).
42. K. Balasubramanian, Relativistic Effects in Chemistry. Part A: Theory & Techniques (Wiley-Interscience, New York, 1997), p. 301.
43. K. Balasubramanian, Relativistic Effects in Chemistry Part B: Applications to Molecules & Clusters (Wiley-Interscience, New York, 1997), p. 527.
44. See EPAPS Document No. E-JCPSA6-121-301430 for the difference density plots. A direct link to this document may be found in the online article's HTML reference section. The document may also be reached via the EPAPS homepage (http://www.aip.org/pubservs/epaps.html) or from ftp.aip.org in the directory /epaps/. See the EPAPS homepage for more information.