Electronic states and nature of bonding in the molecule RhN by all-electron ab initio calculations

Journal of Molecular Structure: THEOCHEM

Volumn 393, Issue 1-3 SPEC. ISS., 1997, Pages 127-139

  Shim, Irene ^a   Mandix, Kim ^a   Gingerich, Karl A ^b  

^a TECHNICAL UNIVERSITY OF DENMARK   (Denmark)

^b TEXAS A AND M UNIVERSITY   (United States)

Author keywords

Casscf calculation; Excited state; Metal nitride; Potential energy curve; Relativistic effect

Indexed keywords

EID: 0042765040     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/s0166-1280(96)04802-6     Document Type: Article

References (21)

1. I. Shim and K.A. Gingerich, Int. J. Quant. Chem., 46 (1993) 145.
2. I. Shim and K.A. Gingerich, J. Chem. Phys., 76 (1982) 3833.
3. I. Shim and K.A. Gingerich, J. Chem. Phys., 81 (1984) 5937.
4. I. Shim and K.A. Gingerich, Surface Sci., 156 (1985) 623.
5. I. Shim, H.C. Finkbeiner, and K.A. Gingerich, J. Phys. Chem., 91 (1987) 3171.
6. I. Shim, in J. Avery, J.P. Dahl and A.E. Hansen (Eds.), Understanding Molecular Properties, Reidel, Amsterdam, 1987, p. 555.
7. I. Shim, M. Pelino and K.A. Gingerich, J. Chem. Phys., 97 (1992) 9240.
8. C.C.J. Roothaan, Rev. Mod. Phys., 32 (1960) 176.
9. J. Almlöf, in Proceedings of the second seminar on computational problems in quantum chemistry. Max Planck Institut, München, 1973.
10. The ALCHEMY program system has been written at IBM Research Laboratory in San Jose, CA, by P.S. Bagus, B. Liu, M. Yoshimine and A.D. McLean.
11. B.O. Roos, Int. J. Quant. Chem., S14 (1980) 175.
12. B.O. Roos, P.R. Taylor and P.E.M. Siegbahn, Chem. Phys., 48 (1980) 157.
13. P. Siegbahn, A. Heiberg, B. Roos and B. Levy, Phys. Scr., 21 (1980) 323.
14. P.E.M. Siegbahn, J Almlöf, A. Heiberg and B.O. Roos, J. Chem. Phys., 74 (1981) 2384.
15. K. Andersson, M.P. Fulscher, R. Lindh, P.-A. Malmquist, J. Olsen, B.O. Roos and A.J. Sadley, University of Lund, Sweden, and P.O. Widmark, IBM Sweden, 1991. MOLCAS version 2.
16. S. Huzinaga, J. Chem. Phys., 66 (1977) 4245.
17. S. Huzinaga, J. Chem. Phys., 54 (1971) 2283.
18. K.H. Huber and G. Herzberg, Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules, Van Nostrand Reinhold, New York, 1979.
19. K.A. Gingerich and I. Shim, in J.F.J. Todd (Ed.), Advances in Mass Spectrometry, John Wiley and Sons, New York, 1986, p. 1051.
20. C.E. Moore, Natl. Bur. Stand Circ. No. 467, 1958, Vol. III.
21. M.M. Goodgame and W.A. Goddard, III, Phys. Rev. Lett., 48 (1982) 135.