Relativistic second-order many-body and density-functional theory for the parity-violation contribution to the C-F stretching mode in CHFClBr

Physical Review A - Atomic, Molecular, and Optical Physics

Volumn 71, Issue 1, 2005, Pages

  Schwerdtfeger, Peter ^a   Saue, Trond ^b   Van Stralen, Joost N P ^c   Visscher, Lucas ^c  

^a MASSEY UNIVERSITY   (New Zealand)

^b UNIVERSITÉ DE STRASBOURG   (France)

^c VU UNIVERSITY AMSTERDAM   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRON CORRELATION EFFECTS; ELECTRONIC STRUCTURE THEORY; MOLECULAR BEAM SPECTROSCOPY; PARITY VIOLATION (PV) EFFECTS;

CARBON DIOXIDE; COMPUTATIONAL METHODS; ELECTRON ENERGY LEVELS; MOLECULAR SPECTROSCOPY; MOLECULAR VIBRATIONS; NUCLEAR MAGNETIC RESONANCE; PROBABILITY DENSITY FUNCTION;

ELECTRONIC STRUCTURE;

EID: 18444388286     PISSN: 10502947     EISSN: 10941622     Source Type: Journal    
DOI: 10.1103/PhysRevA.71.012103     Document Type: Article

References (47)

1. V. S. Letokhov, Phys. Lett. 53A, 275 (1975).
2. D. W. Rein, J. Mol. Evol. 4, 15 (1974).
3. M. Quack, Angew. Chem., Int. Ed. 41, 4619 (2002).
4. A. Soncini, F. Faglioni, and P. Lazzeretti, Phys. Rev. A 68, 033402 (2003).
5. P. Schwerdtfeger, J. Gierlich, and T. Bollwein, Angew. Chem., Int. Ed. 42, 1293 (2003).
6. R. Bast and P. Schwerdtfeger, Phys. Rev. Lett. 91, 023001 (2003).
7. M. Quack and J. Stohner, J. Chem. Phys. 119, 11 228 (2003).
8. A. Shelkovnikov et al., Appl. Phys. B: Lasers Opt. 73, 93 (2001).
9. J. Crassous et al., ChemPhysChem 4, 541 (2003).
10. C. Daussy et al., Phys. Rev. Lett. 83, 1554 (1999).
11. J. Sapirstein, in Relativistic Electronic Structure Theory. Part 1: Fundamentals, edited by P. Schwerdtfeger (Elsevier, Amsterdam, 2002) p. 468.
12. R. Berger, in Relativistic Electronic Structure Theory. Part 2: Applications, edited by P. Schwerdtfeger (Elsevier, Amsterdam, 2004) p. 188.
13. J. K. Laerdahl and P. Schwerdtfeger, Phys. Rev. A 60, 4439 (1999).
14. J. Thyssen, J. K. Laerdahl, and P. Schwerdtfeger, Phys. Rev. Lett. 85, 3105 (2000).
15. J. N. P. van Stralen, L. Visscher, C. V. Larsen, and H. J. Aa. Jensen, Chem. Phys. (to be published).
16. A. C. Hennum, T. Helgaker, and W. Klopper, Chem. Phys. Lett. 354, 274 (2002).
17. J. K. Laerdahl, P. Schwerdtfeger, and H. M. Quiney, Phys. Rev. Lett. 84, 3811 (2000).
18. G. Münzenberg, Nucl. Phys. A 690, 175 (2001).
19. O. Dragoun, M. Rysavy, and A. Spalek, J. Phys. G 26, 1461 (2000);
20. M. Rysavy, and O. DragounAt. Data Nucl. Data Tables 78, 129 (2001).
21. T. Saue and T. Helgaker, J. Comput. Chem. 23, 814 (2002).
22. T. Saue, V. Bakken, T. Enevoldsen, T. Helgaker, H. J. Aa. Jensen, J. K. Laerdahl, K. Ruud, J. Thyssen, and L. Visscher, Dirac, a relativistic ab initio electronic structure program, Release 3.2 (2000), http://dirac.chem.sdu.dk
23. L. Visscher and K. G. Dyall, At. Data Nucl. Data Tables 67, 207 (1997).
24. D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. 98, 1358 (1993).
25. R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992).
26. J. Anton, B. Fricke, and P. Schwerdtfeger, Chem. Phys. (to be published).
27. E. Engel, in Relativistic Electronic Structure Theory, Part 1: Fundamentals (Ref. [11]), p. 523.
28. J. Anton, B. Fricke, and E. Engel, Phys. Rev. A 69, 012505 (2004).
29. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980).
30. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
31. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
32. J. P. Perdew, Phys. Rev. B 33, 8822 (1986).
33. A. D. Becke, J. Chem. Phys. 98, 1372 (1993).
34. S. Varga, E. Engel, W.-D. Sepp, and B. Fricke, Phys. Rev. A 59, 4288 (1999).
35. O. Fossgaard, O. Gropen, E. Eliav, and T. Saue, J. Chem. Phys. 119, 9355 (2003).
36. O. Fossgaard, O. Gropen, M. Corral Valero, and T. Saue, J. Chem. Phys. 118, 10 418 (2003).
37. T. Helgaker, P. Jørgensen, and J. Olsen, Molecular Electronic-Structure Theory (Wiley, New York, 2000).
38. P. Schwerdtfeger, J. K. Laerdahl, and C. Chardonnet, Phys. Rev. A 65, 042508 (2002).
39. J. W. Cooley, Math. Comput. 15, 363 (1963).
40. P. Schwerdtfeger, M. Pernpointner, and J. K. Laerdahl, J. Chem. Phys. 111, 3357 (1999).
41. P. Schwerdtfeger, T. Söhnel, M. Pernpointner, J. K. Laerdahl, and F. E. Wagner, J. Chem. Phys. 115, 5913 (2001).
42. R. Bast and P. Schwerdtfeger, J. Chem. Phys. 119, 5988 (2003).
43. C. Schlier, Fortschr. Phys. 9, 455 (1961).
44. A. D. Buckingham, J. Chem. Phys. 36, 3096 (1962).
45. A. D. Buckingham and W. Urland, Chem. Rev. (Washington, D.C.) 75, 113 (1975).
46. M. Seth, M. Pernpointner, G. A. Bowmaker, and P. Schwerdtfeger, Mol. Phys. 96, 1767 (1999).
47. A. Beil, D. Luckhaus, and M. Quack, Ber. Bunsenges. Phys. Chem. 100, 1853 (1996).