Electronic states and potential energy surfaces of NbC2

Journal of Physical Chemistry A

Volumn 104, Issue 24, 2000, Pages 5861-5866

  Dai, Dingguo ^a   Roszak, S ^a,b   Balasubramanian, K ^a  

^a ARIZONA STATE UNIVERSITY   (United States)

^b WROCLAW UNIVERSITY OF TECHNOLOGY   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; COMPUTATIONAL METHODS; DISSOCIATION; ELECTRONIC STRUCTURE; FUNCTIONS; GROUND STATE; MOLECULAR VIBRATIONS; POTENTIAL ENERGY; THERMODYNAMIC PROPERTIES;

COMPLETE ACTIVE SPACE MULTICONFIGURATION SELF-CONSISTENT FIELDS; DENSITY FUNCTIONAL THEORY (DFT); DIPOLE MOMENTS; EQUILIBRIUM GEOMETRY; MULLIKEN POPULATION ANALYSIS; SPIN-ORBIT EFFECTS; WAVE FUNCTIONS;

NIOBIUM COMPOUNDS;

EID: 0033719977     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0002749     Document Type: Article

References (55)

1. Heath, J. R.; O'Brien, S. C.; Zhang Q.; Liu, Y.; Curl R. F.; Krato, H. W.; Tittel, F. K.; Smalley, R. E. J. Am. Cliem. Soc. 1985, 707, 7779.
2. Clemmer, D. E.; Shelimov, K. B.; Jarrold, M. F. J. Am. Chem. Soc. 1994, 116, 5971.
3. Cassady, C. J.; McElvany, S. W. J. Am. Chem. Soc. 1990, 112, 4788.
4. Gingerich, K. A. J. Less-Common Met. 1985, 110, 41;
5. Curr. Top. Mater. Sci. 1980, 6, 345.
6. Gingerich, K. A.; I. Shim, I. In Advances in Afass Spectroscopy 1985; Todd, J. F. J., Ed.; Wiley: New York, 1986; p 1051.
7. Pelino, M.; Haque, R.; Bencivenni, L.; Gingerich, K. A. J. Chem. Phys. 1988, 88, 6534.
8. Pelino, M.; Gingerich, K. A.; Haque, R.; Bencivenni, L. J. Phys. Chem. 1986, 90, 4358.
9. Shim, I.; Pelino, M.; Gingerich, K. A. J. Chem. Phys. 1992, 97, 9240.
10. Shelimov, K. B.; Clemmer, D. E.; Jarrold, M. F. J. Phys. Chem. 1995, 99, 11376.
11. Clemmer, D. E.; Shelimov, K. B.; Jarrold, M. F. Nature 1994,367, 718.
12. Shelimov, K. B.Clemmer, D. E.; Jarrold, M. F. J. Phys. Chem. 1994, 98, 12819.
13. Simard, B.; Presunka, P. I.; Loock, H. P.; Berces, A.; Launila, O. J. Chem. Phys. 1997, 707, 307.
14. Simard, B.; Hackett, P. A.; Balfour, W. J. J. Chem. Phys. 1997, 107, 307.
15. Hamrick, Y. M.; Weltner, Jr., W. J. Chem. Phys. 1991, 94, 3371.
16. Van Zee, R. J.; Bianchini, J. J.; Weltner, Jr., W. Chem. Phys. Lett. 1986, 727, 314.
17. Brom, J. M.; Graham, W. R. M.; Weltner, W. Jr., J. Chem. Phys. 1972,57,4116.
18. Weltner, Jr., W. Magnetic Atoms and Molecules; Dover Publications: New York, 1983.
19. Li, X.; Liu, S. S.; Cnen, W.; Wang, L. S. J. Chem. Phys. 1999, 777,2464.
20. Langenberg, J. D.; Shao, L.; Morse, M. D. J. Chem. Phys. 1999, 7/7, 4077.
21. Langenberg, J. D.; DaBell, R. S.; Shao, L.; Dreesen, D.; Morse, M. D. J. Chem. Phys. 1998, 709, 7863.
22. Simard, B.; Hackett, P. A.; Balfour, W. J. Chem. Phys. Lett. 199-1, 230, 103.
23. Barnes, M.; Merer, A. J.; Metha, G. F. J. Chem. Phys. 1995, 103, 8360.
24. Roszak, S.; Balasubramanian, K. J. Chem. Phys. 1997, 106, 158.
25. Roszak, S.; Balasubramanian, K. J. Phys. Chem. 1997, 101, 2666.
26. Roszak, S.; Balasubramanian, K. Chem. Phys. Lett. 1997,264, 80.
27. Roszak, S.; Balasubramanian, K. Chem. Phys. Lett. 1997, 205,553.
28. Majumdar, D.; Balasubramanian, K. Chem. Phys. Lett. 1997, 280, 212.
29. Tan, H.; Liao, M. Z.; Balasubramanian, K. Chem. Phys. Lett. 1997, 280, 219.
30. Tan, H.; Liao, M. Z.; Balasubramanian, K. Chem. Phys. Lett. 1997, 280, 423.
31. Majumdar, D.; Balasubramanian, K. Chem. Phys. Lett. 1998, 284, 273.
32. Dai, D. G.; Balasubramanian, K. J. Phys. Chem. A, in press.
33. Shim, I.; Gingerich, K. A. J. Chem. Phys. 1982, 76, 3833.
34. Shim, I.; Gingerich, K. A. Surf. Sci. 1985, 750, 623.
35. Shim, I.; Finkbeiner, H. C.; Gingerich, K. A. J. Phys. Chem. 1987, 97,3171.
36. Shim, L; Gingerich, K. A. J. Chem. Phys. 1997, 706, 8093.
37. Pacchioni, G.; Koutecky, J.; Fantucci, P. Chem. Phys. Lett. 1982, 92, 486.
38. Russo, N.; Andzelm, J.; Salahub, D. R. Chem. Phys. 1987, 114, 331.
39. Tan, H.; Dai, D.; Balasubramanian, K. Chem. Phys. Lett. 1998, 286, 375.
40. Cartier, S. F.; May, M. B.; Castleman, Jr., A. W. J. Am. Chem. Soc. 1994, 116, 5295.
41. McElvany, S. W.; Cassady, C. J. J. Phys. Chem. 1990, 94, 2057.
42. Balasubramanain, K. Relativistic Effects in Chemistry. Part A: Theory and Techniques; Wiley-Interscience: New York, 1997; p 301;
43. Relath'istic Effects in Chemistry. Part B: Applications; Wiley-Interscience: New York, 1997; p 531.
44. La John, L. A.; Christiansen, P. A.; Ross, R. B.; Atashroo, T.; Ermler, W. C. J. Chem. Phys. 1987, 87, 2812.
45. Balasubramanian, K. J. Chem. Phys. 1988, 89, 5731.
46. Pitzer, R. M.; Winter, .N. W. J. Phys. Chem. 1988, 92, 3061.
47. The major authors of ALCHEMY H are Lengsfield, B.; Liu, B.; Yoshmine, Y.
48. Balasubramanian, K. Chem. Phys. Lett. 1986, 727, 585.
49. Huber, K. P.; Herzberg, G. Molecular Spectra and Molecular Structure IV, Constants of Diatomic Molecules; Van Nostrand Reinhold: New York, 1979.
50. Tan, H.; Liao, M. Z.; Balasubramanian, K. J. Phys. Chem. A 1998, 702, 6801.
51. Pyykkö, P.; Tamm, T. J. J. Phys. Chem. A 1997, 707, 8107.
52. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
53. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, Jr., J. A.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Baboul, A. G.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; AlLaham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, Revision A.7; Gaussian, Inc.: Pittsburgh. PA, 1998.
54. Moore, C. E. Tables of Atomic Energy Levels; U.S. National Institute of Standards and Technology: Washington, DC, 1971; Vol. II.
55. Maier, J. P.; Rosslein, M. J. Chem. Phys. 1988, 88, 4614.