On the electronic structure of the ground (X3Σ-) and some low-lying excited states (A3Π, a1Δ, b1Σ+, B3Σ-) of the isovalent species P-Li and P-Na

Journal of Molecular Structure: THEOCHEM

Volumn 417, Issue 3, 1997, Pages 277-287

  Tzeli, Demeter ^a   Papakondylis, Aristotle ^a   Mavridis, Aristides ^a  

^a UNIVERSITY OF ATHENS   (Greece)

Author keywords

Ab initio; CASSCF MRCI; P Li; P Na; Potential curves

Indexed keywords

EID: 0009582116     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(97)00146-2     Document Type: Article

References (13)

1. A. Mavridis, J.F. Harrison, J. Am. Chem. Soc. 102 (1980) 7651.
2. K.F. Zmbov, C.H. Wu, Abstract of Proceedings of Symposium for the Year 1992 on Special Basic Research. 6 March 1993. Reported in Ref. [4].
3. A.I. Boldyrev, J. Simons, J. Phys. Chem. 97 (1993) 6149.
4. A.I. Boldyrev, J. Simons, R. von Schleyer, J. Chem. Phys. 99 (1993) 8793.
5. S. Matsika, A. Papakondylis, A. Mavridis, Chem. Phys. Lett. 250 (1996) 409.
6. T.H. Dunning Jr., J. Chem. Phys. 90 (1989) 1007.
7. D.E. Woon, T.H. Dunning Jr., J. Chem. Phys. 98 (1993) 1358.
8. P.-O. Widmark, B.J. Persson, B.O. Roos, Theor. Chim. Acta 79 (1991) 419.
9. R. Shepard, I. Shavitt, R.M. Pitzer, D.C. Comeau, M. Pepper, H. Lischka, P.G. Szalay, R. Ahlrichs, F.B. Brown, J.-G. Zhao, Int. J. Quantum Chem. S22 (1988) 149.
10. E.R. Davidson, MELD, Department of Chemistry, Indiana University, Bloomington, IN, 1991.
11. C.E. Moore, Atomic energy levels, in: Natl. Stand. Ref. Data Ser., U.S. Natl. Bur. Stand., Cir. 35, 1973.
12. E.R. Davidson, in: R. Daudel, B. Pullman (Eds.), The World of Quantum Chemistry, Reidel, Dordrecht, 1974.
13. M.R.A. Blomberg, P.E.M. Siegbahn, J. Chem. Phys. 78 (1983) 5682.