Relativistic all-electron ab initio calculations of CsHg potential energy curves including spin-orbit effects

Journal of Chemical Physics

Volumn 109, Issue 21, 1998, Pages 9463-9472

  Polly, Robert ^a   Gruber, Dieter ^a   Windholz, Laurentius ^a   Gleichmann, Matthias M ^b   Heß, Bernd A ^b  

^a UNIVERSITY OF GRAZ   (Austria)

^b UNIVERSITY OF BONN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0003177576     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.476514     Document Type: Article

References (60)

1. F. A. Morse and R. B. Bernstein, J. Chem. Phys. 37, 1947 (1962).
2. R. E. Olson, J. Chem. Phys. 49, 4499 (1968).
3. U. Buck, Rev. Mod. Phys. 46, 369 (1974).
4. U. Buck and H. Pauly, J. Chem. Phys. 54, 1929 (1971).
5. U. Buck, M. Kick, and H. Pauly, J. Chem. Phys. 56, 3391 (1972).
6. U. Buck, J. Chem. Phys. 57, 578 (1972).
7. U. Buck, H. O. Hoppe, F. Huisken, and H. Pauly, J. Chem. Phys. 60, 4925 (1974).
8. L. Hüwel, J. Maier, and H. Pauly, J. Chem. Phys. 76, 4961 (1982).
9. L. Windholz, G. Zerza, G. Pichler, and B. A. Heß, Z. Phys. D 18, 373 (1991).
10. L. Windholz, M. Musso, G. Pichler, and B. A. Heß, J. Chem. Phys. 94, 3366 (1991).
11. S. Milosevic, X. Li, D. Azinovic, G. Pichler, M. van Hemert, A. Stehouwer, and R. Düren, J. Chem. Phys. 96, 7364 (1992).
12. D. Azinovic, X. Li, S. Milosevic, G. Pichler, M. van Hermert, and R. Düren, J. Chem. Phys. 98, 4672 (1993).
13. M. C. van Hemert, D. Azinovic, X. Li, S. Milosevic, G. Pichler, and R. Düren, Chem. Phys. Lett. 200, 97 (1992).
14. D. Gruber, U. Domiaty, X. Li, L. Windholz, M. Gleichmann, and B. A. Heß, J. Chem. Phys. 102, 5174 (1995).
15. D. Gruber, U. Domiaty, L. Windholz, H. Jäger, M. Musso, M. Allegrini, F. Fuso, and A. Winkler, J. Chem. Phys. 100, 8103 (1994).
16. D. Gruber, M. Musso, L. Windholz, M. M. Gleichmann, B. A. Heß, F. Fuso, and M. Allegrini, J. Chem. Phys. 101, 929 (1994).
17. S. Milosevic, X. Li, D. Azinovic, G. Pichler, M. C. van Hemert, A. Stehouwer, and R. Düren, J. Chem. Phys. 96, 7364 (1992).
18. M. Gleichmann and B. A. Heß, J. Chem. Phys. 101, 9691 (1994).
19. D. Azinovic, S. Milosevic, and G. Pichler, Z. Phys. D 36, 147 (1995).
20. C. Angeli and T. di Laurea, Department of Chemistry and Ind. Chemistry, University of Pisa, 1994.
21. E. Czuchaj, F. Rebentrost, H. Stoll, and H. Preuss, Chem. Phys. 199, 47 (1992).
22. S. Barrat, Trans. Faraday Soc. 25, 758 (1929).
23. H. J. Deiseroth and A. Strunck, Angew. Chem. 99, 701 (1987).
24. H. J. Deiseroth, A. Strunck, and W. Bauhofer, Z. Anorg. Chem. 575, 31 (1989).
25. R. Düren, Chem. Phys. Lett. 39, 481 (1976).
26. A. V. Glushkov, Opt. Spectrosc. 77, 1 (1994).
27. M. Douglas and N. M. Kroll, Ann. Phys. (N.Y.) 82, 89 (1974).
28. J. Sucher, Phys. Rev. A 22, 348 (1980).
29. W. Buchmüller and K. Dietz, Z. Phys. C 5, 45 (1980).
30. G. Jansen and B. A. Heß, Phys. Rev. A 39, 6016 (1989).
31. B. A. Heß, Phys. Rev. 33, 3742 (1986).
32. B. A. Heß, R. J. Buenker, and P. Chandra, Int. J. Quantum Chem. 24, 737 (1986).
33. P. Chandra, R. J. Buenker, and B. A. Heß, Chem. Phys. 84, 1 (1984).
34. R. Samzow and B. A. Heß, Chem. Phys. Lett. 184, 491 (1991).
35. R. Samzow, B. A. Heß, and G. Jansen, J. Chem. Phys. 96, 1227 (1991).
36. B. A. Heß, C. M. Marian, and S. D. Peyerimhoff, in Modern Electronic Structure Theory, edited by D. R. Yarkony (World Scientific, Singapore, 1995), pp. 152-278.
37. B. A. Heß, Ber. Bunsenges. Phys. Chem. 101, 1 (1997).
38. M. Carnell, S. D. Peyerimhoff, and B. A. Heß, Z. Phys. D 13, 317 (1989).
39. M. M. Gleichmann and B. A. Heß, Chem. Phys. Lett. 227, 229 (1994).
40. MOLECULE-SWEDEN is an electronic structure program system written by J. Almlöf, C. W. Bauschlicher, M. R. A. Blomberg, D. P. Chong, A. Heiberg, S. R. Langhoff, P.-Å. Malmquvist, A. P. Rendell, B. O. Roos, P. E. M. Siebahn, and P. R. Taylor.
41. R. J. Gdanitz and R. Ahlrichs, Chem. Phys. Lett. 143, 413 (1988).
42. MOLCAS version 3, K. Anderson, M. R. Blomberg, M. P. Fülscher, V. Kellö, R. Lindh, P.-Å. Malmqvist, J. Noga, J. Olse, B. O. Roos, A. J. Sadlej, P. E. M. Siegbahn, M. Urban, and P.-O. Widmark, University of Lund, Sweden (1994).
43. R. J. Buenker and S. D. Peyerimhoff, Theor. Chim. Acta 35, 33 (1974).
44. R. J. Buenker and S. D. Peyerimhoff, Mol. Phys. 35, 771 (1978).
45. R. J. Buenker, in Quantum Chemistry in the 80's, edited by P. Burton (Wollongong University Press, Wollongong, 1980).
46. R. J. Buenker, in Current Aspects of Quantum Chemistry, edited by R. Carbo (Elsevier, Amsterdam, 1982).
47. R. J. Buenker and R. A. Phillips, J. Mol. Struct.: THEOCHEM 123, 291 (1985).
48. S. R. Langhoff and E. R. Davidson, Int. J. Quantum Chem. 8, 61 (1974).
49. R. J. Buenker, S. D. Peyerimhoff, and P. J. Bruna, in Computational Theoretical Organic Chemistry, edited by I. G. Csizmadia and R. Daudel (Reidel, Dordrecht, 1981).
50. J. Paldus, in New Horizons of Quantum Chemistry, edited by P. O. Löwdin and B. Pullman (Reidel, Dordrecht, 1983).
51. D. Levin, Int. J. Comput. Math. B. 3, 371 (1973).
52. C. Brezinski and M. R. Zaglia, Extrapolation Methods. Theory and Practice (North-Holland, Amsterdam, 1991).
53. E. J. Weniger, Comput. Phys. Rep. 10, 189 (1989).
54. T. Fessler, W. F. Ford, and W. F. Smith, ACM Trans. Math. Softw. 9, 346 (1983).
55. B. A. Heß, C. M. Marian, U. Wahlgren, and O. Gropen, Chem. Phys. Lett. 251, 365 (1996).
56. S. F. Boys and F. Bernardi, Mol. Phys. 19, 553 (1970).
57. F. B. van Duijneveldt, J. G. C. M. van Duijneveldt-van de Rijdt, and J. H. van Lenthe, Chem. Rev. 94, 1873 (1994).
58. 2Π states. E-PAPS document files may be retrieved free of charge from our FTP server (http://www.aip.org/epaps/epaps.html) or from ftp.aip.org in the directory /epaps/. For further information: e-mail: paps@aip.org or fax: 516-576-2223.
59. A. A. Radtsig and B. M. Smirnov, Spravochnik po Atomnoi i Molekulyarnoi Fizike (A Handbook on Atomic and Molecular Physics), Moscow, 1986.
60. R. Polly, Ph.D. thesis, Institut für Experimentalphysik, Technische Universität Graz, 1998 (available on the world wide web at: www.sdsc.edu/polly).