Spin-orbit interaction in heavy group 13 atoms and TlAr

Chemical Physics

Volumn 217, Issue 1, 1997, Pages 19-27

  Leininger, Thierry ^a   Berning, Andreas ^a,c   Nicklass, Andreas ^a   Stoll, Hermann ^a   Werner, Hans Joachim ^a   Flad, Heinz Jürgen ^b  

^a UNIVERSITY OF STUTTGART   (Germany)

^b MAX PLANCK INSTITUT FÜR PHYSIK KOMPLEXER SYSTEME   (Germany)

^c Max Planck Institute for Molecular Genetics and Max Planck Unit for the Science of Pathogens   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0031569650     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0301-0104(97)00043-8     Document Type: Article

References (28)

1. P. Schwerdtfeger, Th. Fischer, M. Dolg, G. Igel-Mann, A. Nicklass, H. Stoll and A. Haaland, J. Chem. Phys. 102 (1995) 2050.
2. T. Leininger, A. Nicklass, H. Stoll, M. Dolg and P. Schwerdtfeger, J. Chem. Phys. 105 (1996) 1052.
3. W. Küchle, M. Dolg, H. Stoll and H. Preuss, Mol. Phys. 74 (1991) 1245.
4. A. Stangassinger, I. Mane and V.E. Bondybey, Chem. Phys. 201 (1995) 227.
5. A. Bergner, M. Dolg, W. Küchle, H. Stoll and H. Preuss, Mol. Phys. 80 (1993) 1431.
6. C. Froese Fischer, Comput. Phys. Commun. 14 (1978) 145; program MCHF77, modified for pseudopotentials and quasi-relativistic calculations by M. Dolg, Stuttgart (1988).
7. R.D. Cowan and D.C. Griffin, J. Opt. Soc. Am. 66 (1976) 1010.
8. J.H. Wood and A.M. Boring, Phys. Rev. B 18 (1978) 2701.
9. W. Müller, J. Flesch and W. Meyer, J. Chem. Phys. 80 (1984) 3297.
10. P. Fuentealba, H. Preuss, H. Stoll and L. v. Szentpály, Chem. Phys. Lett. 89 (1982) 418.
11. A. Nicklass and H. Stoll, Mol. Phys. 86 (1995) 317.
12. G. Igel-Mann, H. Stoll and H. Preuss, Mol. Phys. 65 (1988) 1321.
13. R.M. Pitzer and N.W. Winter, Int. J. Quant. Chem. 40 (1991) 773.
14. K.G. Dyall, I.P. Grant, C.T. Johnson, P.A. Parpia and E.P. Plummer, Comput. Phys. Commun. 55 (1989) 425; program GRASP, modified for pseudopotentials by M. Dolg, Stuttgart (1993).
15. F. Rakowitz and C.M. Marian, Chem. Phys. Lett. 257 (1996) 105.
16. MOLPRO is a package of ab initio programs written by H.-J. Werner and P.J. Knowles, with contributions from J. Almlöf, R.D. Amos, A. Berning, M.J.O. Deegan, F. Eckert, S.T. Elbert, C. Hampel, R. Lindh, W. Meyer, A. Nicklass, K. Peterson, R. Pitzer, A.J. Stone, P.R. Taylor, M.E. Mura, P. Pulay, M. Schuetz, H. Stoll, T. Thorsteinsson and D.L. Cooper.
17. H.-J. Werner and P.J. Knowles, J. Chem. Phys. 82 (1985) 5053.
18. P.J. Knowles and H.-J. Werner, Chem. Phys. Lett. 115 (1985) 259.
19. H.-J. Werner and P.J. Knowles, J. Chem. Phys. 89 (1988) 5803.
20. P.J. Knowles and H.-J. Werner, Chem. Phys. Lett. 145 (1988) 514.
21. A. Berning, H.-J. Werner and P.J. Knowles, in preparation.
22. C.E. Moore, Atomic energy levels, Vols. 1, 3, Circular 467 (National Bureau of Standards, Washington, 1958).
23. A. Stangassinger, J. Scheuchenpflug, T. Prinz and V.E. Bondybey, Chem. Phys. 178 (1993) 533.
24. D.E. Woon and T.H. Dunning Jr., J. Chem. Phys. 98 (1993) 1358.
25. E. Hwang, Y.-L. Huang, P.J. Dagdigian and M.H. Alexander, J. Chem. Phys. 98 (1993) 8484.
26. S.F. Boys and F. Bernardi, Mol. Phys. 19 (1970) 553.
27. [27) W.H.E. Schwarz, in: Theoretical models of chemical bonding, Part 2: The concept of the chemical bond, ed. Z.B. Maksić (Springer, Berlin, 1990) p. 593.
28. U. Wahlgren and P.E.M. Siegbahn, Theor. Chim. Acta 87 (1994) 267.