CASSCF bending potential energy surfaces of some low-lying electronic states of Si3 and the Si-3 anion in C2ν symmetry

Journal of Molecular Structure: THEOCHEM

Volumn 431, Issue 1-2, 1998, Pages 109-118

  Kalcher, Josef ^a   Sax, Alexander F ^a  

^a UNIVERSITY OF GRAZ   (Austria)

Author keywords

Cluster; Electron affinity; Excited states; Potential energy surfaces

Indexed keywords

EID: 0012883291     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(97)00426-0     Document Type: Article

References (11)

1. K. Balasubramanian, Chem. Phys. Lett. 125 (1986) 401.
2. P.W. Deutsch, L.A. Curtiss, Chem. Phys. Lett. 226 (1994) 387.
3. R.W. Schmude Jr., Q. Ran, K.A. Gingerich, J.E. Kincade Jr., J. Chem. Phys. 102 (1995) 2574.
4. S. Li, R.J. Van Zee, W. Weltner Jr., K. Raghavachari, Chem. Phys. Lett. 243 (1995) 275.
5. W. von Niessen, V.G. Zakrzewski, J. Chem. Phys. 98 (1993) 1271.
6. C. McMichael Rohlfing, K. Raghavachan, J. Chem. Phys. 96 (1992) 2114.
7. C.C. Arnold, D.M. Neumark, J. Chem. Phys. 100 (1994) 1791.
8. A.F. Sax, J. Comput. Chem. 6 (1985) 469.
9. J. Kalcher, A.F. Sax, Chem. Phys. Lett. 259 (1996) 165.
10. MOLPRO is a package of ab initio programs written by H.-J. Wemer and P.J. Knowles, with contributions from the following: J. Almlöf, R.D. Amos, M.J.O. Deegan, S.T. Elbert, C. Hampel, W. Meyer, K. Peterson, R. Pitzer, A.J. Stone, P.R. Taylor.
11. K. Raghavachari, J. Chem. Phys. 83 (1985) 3525.