Accounting for correlations with core electrons by means of the generalized relativistic effective core potentials: Atoms Hg and Pb and their compounds

Journal of Chemical Physics

Volumn 122, Issue 23, 2005, Pages

  Mosyagin, N S ^a   Titov, A V ^a  

^a PETERSBURG NUCLEAR PHYSICS INSTITUTE   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

CORE ELECTRONS; CORE POTENTIALS; GENERALIZED RELATIVISTIC EFFECTIVE CORE POTENTIAL (GRECP); VIBRATIONAL FREQUENCIES;

APPROXIMATION THEORY; DATA ACQUISITION; ERROR ANALYSIS; GROUND STATE; LEAD; MERCURY (METAL);

CORRELATION METHODS;

EID: 23344443916     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1914770     Document Type: Article

References (54)

1. N. S. Mosyagin, E. Eliav, A. V. Titov, and U. Kaldor, J. Phys. B 33, 667 (2000).
2. T. A. Isaev, N. S. Mosyagin, M. G. Kozlov, A. V. Titov, E. Eliav, and U. Kaldor, J. Phys. B 33, 5139 (2000).
3. W. C. Ermler, R. B. Ross, and P. A. Christiansen, Adv. Quantum Chem. 19, 139 (1988).
4. A. V. Titov and N. S. Mosyagin, Int. J. Quantum Chem. 71, 359 (1999) [Preprint PNPI 2182 (Gatchina, Russia, 1997)].
5. N. S. Mosyagin, A. V. Titov, E. Eliav, and U. Kaldor, J. Chem. Phys. 115, 2007 (2001).
6. A. V. Titov, N. S. Mosyagin, A. B. Alekseyev, and R. J. Buenker, Int. J. Quantum Chem. 81, 409 (2001).
7. A. V. Titov, N. S. Mosyagin, and V. F. Ezhov, Phys. Rev. Lett. 77, 5346 (1996).
8. M. G. Kozlov, A. V. Titov, N. S. Mosyagin, and P. V. Souchko, Phys. Rev. A 56, R3326 (1997).
9. N. S. Mosyagin, M. G. Kozlov, and A. V. Titov, J. Phys. B 31, L763 (1998).
10. A. N. Petrov, N. S. Mosyagin, T. A. Isaev, A. V. Titov, V. F. Ezhov, E. Eliav, and U. Kaldor, Phys. Rev. Lett. 88, 073001 (2002).
11. T. A. Isaev, A. N. Petrov, N. S. Mosyagin, A. V. Titov, E. Eliav, and U. Kaldor, Phys. Rev. A 69, 030501 (R) (2004).
12. A. N. Petrov, A. V. Titov, T. A. Isaev, N. S. Mosyagin, and D. P. DeMille, e-print, arXiv: physics/0409045, PRL (in press).
13. W. Müller, J. Flesch, and W. Meyer, J. Chem. Phys. 80, 3297 (1984).
14. W. Müller and W. Meyer, J. Chem. Phys. 80, 3311 (1984).
15. P. Fuentealba, H. Preuss, H. Stoll, and L. von Szentpaly, Chem. Phys. Lett. 89, 418 (1982).
16. L. Maron and C. Teichteil, Chem. Phys. 0301-0104 10.1016/S0301-0104(98) 00243-2 237, 105 (1998); L. Maron and C. Teichteil, Chem. Phys. 242, 293(E) (1999).
17. L. Maron and C. Teichteil, Chem. Phys. 0301-0104 10.1016/S0301-0104(98) 00243-2 237, 105 (1998); L. Maron and C. Teichteil, Chem. Phys. 242, 293(E) (1999).
18. G. Theurich and N. A. Hill, Phys. Rev. B 64, 073106 (2001).
19. A. V. Titov and N. S. Mosyagin, Russ. J. Phys. Chem. 74, S376 (2000); A. V. Titov and N. S. Mosyagin, e-print arXiv: physics/0008160.
20. A. V. Titov and N. S. Mosyagin, Russ. J. Phys. Chem. 74, S376 (2000); A. V. Titov and N. S. Mosyagin, e-print arXiv: physics/0008160.
21. V. Bonifacic and S. Huzinaga, J. Chem. Phys. 60, 2779 (1974).
22. A. V. Titov and N. S. Mosyagin, Struct. Chem. 6, 317 (1995).
23. N. S. Mosyagin, A. N. Petrov, A. V. Titov, and I. I. Tupitsyn, Progr. Theor. Chem. Phys., (in press).
24. V. F. Bratzev, G. B. Deyneka, and I. I. Tupitsyn, Bull. Acad. Sci. USSR, Phys. Ser. (Engl. Transl.) 41, 173 (1977).
25. A. N. Petrov, N. S. Mosyagin, A. V. Titov, and I. I. Tupitsyn, J. Phys. B 37, 4621 (2004).
26. A. V. Titov, A. O. Mitrushenkov, and I. I. Tupitsyn, Chem. Phys. Lett. 185, 330 (1991).
27. I. I. Tupitsyn, N. S. Mosyagin, and A. V. Titov, J. Chem. Phys. 103, 6548 (1995).
28. N. S. Mosyagin, A. V. Titov, and Z. Latajka, Int. J. Quantum Chem. 63, 1107 (1997).
29. N. S. Mosyagin and A. V. Titov, e-print arXiv: physics/9808006.
30. A. V. Titov and N. S. Mosyagin, e-print arXiv: physics/0008239.
31. N. S. Mosyagin, A. V. Titov, and A. V. Tulub, Phys. Rev. A 50, 2239 (1994).
32. P. Hafner and W. H. E. Schwarz, Chem. Phys. Lett. 65, 537 (1979).
33. A. V. Titov, A. N. Petrov, A. I. Panin, and Y. G. Khait (1983-1999), program package for calculation of molecular matrix elements with the Generalized RECP.
34. R. B. Ross, J. M. Powers, T. Atashroo, W. C. Ermler, L. A. LaJohn, and P. A. Christiansen, J. Chem. Phys. 93, 6654 (1990).
35. A. V. Titov, Doctorate thesis, (Petersburg Nuclear Physics Institute, Russian Academy of Sciences, 2002) [in Russian], A. V. Titov and N. S. Mosyagin, in Relativistic Effects in Heavy-Element Chemistry (REHE) (Berlin, Germany, 2003), A. V. Titov and N. S. Mosyagin, (to be published).
36. A. V. Titov, Doctorate thesis, (Petersburg Nuclear Physics Institute, Russian Academy of Sciences, 2002) [in Russian], A. V. Titov and N. S. Mosyagin, in Relativistic Effects in Heavy-Element Chemistry (REHE) (Berlin, Germany, 2003), A. V. Titov and N. S. Mosyagin, (to be published).
37. A. V. Titov, Doctorate thesis, (Petersburg Nuclear Physics Institute, Russian Academy of Sciences, 2002) [in Russian], A. V. Titov and N. S. Mosyagin, in Relativistic Effects in Heavy-Element Chemistry (REHE) (Berlin, Germany, 2003), A. V. Titov and N. S. Mosyagin, (to be published).
38. E. Fromager, L. Maron, C. Teichteil, J.-L. Heully, K. Faegri, and K. Dyall, J. Chem. Phys. 121, 8687 (2004).
39. U. Kaldor, E. Eliav, and A. Landau, in Recent Advances in Relativistic Molecular Theory, edited by, K. Hirao, and, Y. Ishikawa, (World Scientific, Singapore, 2004), pp. 283-327.
40. J. Paldus, in Handbook of Molecular Physics and Quantum Chemistry, edited by, S. Wilson, (Wiley, Chichester, 2003), Vol. 2, pp. 272-313.
41. U. Kaldor, E. Eliav, and A. Landau (1993-now), program package for atomic and molecular calculations by the relativistic Fock-space coupled-cluster method accounting for single and double cluster amplitudes.
42. U. Kaldor, E. Eliav, and A. Landau, program package for calculation of atoms and molecules by the nonrelativistic Fock-space coupled-cluster method accounting for up to triple cluster amplitudes.
43. M. Gutowski, J. H. van Lenthe, J. Verbeek, F. B. van Duijneveldt, and G. Chałasiński, Chem. Phys. Lett. 124, 370 (1986).
44. B. Liu and A. D. McLean, J. Chem. Phys. 91, 2348 (1989).
45. D. DeMille, F. Bay, S. Bickman, D. Kawall, D. Krause, Jr., S. E. Maxwell, and L. R. Hunter, Phys. Rev. A 61, 052507 (2000).
46. D. Egorov, J. D. Weinstein, D. Patterson, B. Friedrich, and J. M. Doyle, Phys. Rev. A 63, 030501 (2001).
47. R. J. Buenker and S. Krebs, in Recent Advances in Multireference Methods, edited by, K. Hirao, (World Scientific, Singapore, 1999), pp. 1-29.
48. A. B. Alekseyev, H.-P. Liebermann, and R. J. Buenker, in Recent Advances in Relativistic Molecular Theory, edited by, K. Hirao, and, Y. Ishikawa, (World Scientific, Singapore, 2004), pp. 65-105.
49. N. S. Mosyagin, A. V. Titov, R. J. Buenker, H.-P. Liebermann, and A. B. Alekseyev, Int. J. Quantum Chem. 88, 681 (2002).
50. T. A. Isaev, N. S. Mosyagin, A. V. Titov, A. B. Alekseyev, and R. J. Buenker, Int. J. Quantum Chem. 88, 687 (2002).
51. A. V. Mitin, J. Comput. Chem. 19, 94 (1998).
52. C. E. Moore, Atomic energy levels., Vol. 1-3 (Natl. Bur. Stand. (US), Circ. No. 467, Washington, 1958).
53. K. P. Huber and G. Herzberg, Constants of Diatomic Molecules (Van Nostrand Reinhold, New York, 1979).
54. A. V. Titov, N. S. Mosyagin, T. A. Isaev, and A. N. Petrov, Phys. At. Nucl. 66, 1152 (2003) A. V. Titov, N. S. Mosyagin, T. A. Isaev, and A. N. Petrov, Proceedings of the HIPh'02 conference, JINR, Dubna, Russia, May 2002.