On the performance of approximate spin-orbit Hamiltonians in light conjugated molecules: The fine-structure splitting of HC 6 H + , NC 5 H + , and NC 4 N +

Chemical Physics Letters

Volumn 313, Issue 1-2, 1999, Pages 351-357

  Tatchen, Jörg ^a   Marian, Christel Maria ^a,b  

^a UNIVERSITY OF BONN   (Germany)

^b FRAUNHOFER INSTITUTE FOR APPLIED INFORMATION TECHNOLOGY FIT   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001393740     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0009-2614(99)00997-5     Document Type: Article

References (24)

1. S.R. Langhoff, C.W. Kern, in: H.F. Schaefer III (Ed.), Molecular Fine Structure, in: Modern Theoretical Chemistry, Plenum, New York, 1977, p. 381.
2. W.G. Richards, H.P. Trivedi, D.L. Cooper, Spin-Orbit Coupling in Molecules, Clarendon Press, Oxford, 1981.
3. B.A. Heß, C.M. Marian, S.D. Peyerimhoff, in: D.R. Yarkony (Ed.), Modern Electronic Structure Theory, World Scientific, Singapore, 1995 p. 152.
4. Heß B.A., Marian C.M., Wahlgren U., Gropen O. Chem. Phys. Lett. 251:1996;365.
5. Marian C.M., Wahlgren U. Chem. Phys. Lett. 251:1996;357.
6. F. Rakowitz, C.M. Marian, to be published.
7. Schimmelpfennig B., Maron L., Wahlgren U., Teichteil C., Fagerli H., Gropen O. Chem. Phys. Lett. 286:1998;261.
8. J.P. Maier, Chem. Soc. Rev. (1997) 21.
9. Sinclair W.E., Pluger D., Linnarz H., Maier J.P. J. Chem. Phys. 110:1999;296.
10. Schäfer A., Huber C., Ahlrichs R. J. Chem. Phys. 100:1994;5829.
11. Ahlrichs R., Bär M., Häser M., Horn H., Kölmel C. Chem. Phys. Lett. 162:1989;165.
12. F.B. v. Duijneveldt, IBM Res. Rep. RJ (1971) 945.
13. Chong D.P., Langhoff S.R. J. Chem. Phys. 84:1986;5606.
14. M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheeseman, T. Keith, G.A. Petersson, J.A. Montgomery, K. Raghavachari, M.A. Al-Laham, V.G. Zakrzewski, J.V. Ortiz, J.B. Foresman, J. Cioslowski, B.B. Stefanov, A. Nanayakkara, M. Challacombe, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, J.L. Andres, E.S. Replogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. Defrees, J. Baker, J.P. Stewart, M. Head-Gordon, C. Gonzalez, J.A. Pople. GAUSSIAN 94, Revision B.1, Gaussian Inc., Pittsburgh, PA, 1994.
15. Becke A.D. J. Chem. Phys. 98:1993;5648.
16. Lee C., Yang W., Parr R.G. Phys. Rev. B. 37:1988;785.
17. Heß B.A. Phys. Rev. A. 33:1986;3742.
18. MOLECULE-SWEDEN is an electronic structure program package, written by J. Almlöf, M.R.A. Blomberg, L.G.M. Petterson, B.O. Roos, P.E.M. Siegbahn, Program modifications to include no-pair relativistic integrals by B.A. Hess, C.M. Marian, U. Wahlgren.
19. Buenker R.J., Peyerimhoff S.D., Butscher W. Mol. Phys. 35:1978;771.
20. R.J. Buenker, R.A. Phillips, J. Mol. Struct. (THEOCHEM) 123 (1985) 291.
21. Samzow R., Heß B.A., Jansen G. J. Chem. Phys. 96:1992;1227.
22. B. Schimmelpfennig, Atomic spin-orbit Mean- Field Integral program AMFI, University of Stockholm, 1996.
23. BNSOC is a spin-orbit coupling program package developed at the University of Bonn with contributions from P. Chandra, B.A. Hess, S. Hutter, C.M. Marian, F. Rakowitz, R. Samzow.
24. Danovich D., Marian C.M., Neuheuser T., Peyerimhoff S.D., Shaik S. J. Phys. Chem. A. 102:1998;5923.