Ground state properties of Hg2. 1. A pseudopotential configuration interaction study

Journal of Physical Chemistry

Volumn 100, Issue 15, 1996, Pages 6147-6151

  Dolg, Michael ^a   Flad, Heinz Jürgen ^a  

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

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; ELECTRON ENERGY LEVELS; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; PHYSICAL CHEMISTRY;

AB INITIO PSEUDOPOTENTIALS; CONFIGURATION INTERACTIONS; ELECTRON CORRELATION EFFECTS; GROUND STATE PROPERTIES; MERCURY DIMERS;

MERCURY (METAL);

EID: 0030124892     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp952807x     Document Type: Article

References (33)

1. Pyper, N. C.; Grant, I. P.: Gerber, R. B. Chein. Pins. Lett. 1977, 49, 479.
2. Celestino, K. C.: Ermler, W. C. J. Cliem. P/iv.v. Lett. 1984. 81. 1872.
3. Ballone, P.; Galli. G. Phvs. Rei: B 1989,40. 8563.1990.42. 1112.
4. Ortiz. G.; Ballone. P. Phys. Ret: B 1991, 43. 6376.
5. Balasubramanian, K.; Das. K. K.; Liao, D. W. Chem. Pins. Lett. 1992, 195. 487.
6. Schwerdtfeger, P.; Li, J.; Pyykkö, P. Theor. Chim. Ada 1994. 87. 313.
7. Bastua, T.; Sepp, W.-D.; Kolb. D.: Fricke. B.; Baerends. E. J.; Te Velde, G. J. Pins, : At. Mol. Opt. Pins. 1995, 28. 2325.
8. Bieron, J. R.; Baylis, \V. E. Chem. Pins. 1995, 197. 129.
9. Kutzelniga, W. Plnsica Scripta 1987,36. 416.
10. Gordon, R. G.; Kirn, Y. S. J. Chem. Pins. 1972, 56, 3122.
11. Hohenberg, P.; Kohn, W. Pins. Rei: B 1964, 136, 864.
12. Kohn, W.; Sham, L. J. Pins. Rei: A 1965, 140, 1133.
13. Lanareth, D. C.; Mehl, M." J. Phvs. Rev. Lett. 1981, 47. 446.
14. Becke, A. D. Pins. Rei: A 1988, 38, 3098.
15. Perdew, J. P. Phvs. Rev. B 1986, 33. 8892.
16. Boys, S. R; Bernardi, F. Mol. Pins. 1970, 19, 553.
17. Zehnacker, A.: Duval. M. C: Joiivet, C.; Lardeux-Dedonder, C.; Solgadi, D.; Soep, B.; Benoist d'Azy, O. J. Chem. Pins. 1987. 86. 6565.
18. van Zee, R. D.; Blankespoor, S. C.: Zwier, T. S. J. Chem. Pins. 1988, 88, 4650.
19. Morse, M. D. Cltem. Rev. 1986. 88. 1049.
20. Flad. H.-J.: Dolg. M. J. Pins. Client. 1996. 100. 6152.
21. Hà'ussermann. U.: Dois. M.: Stoll. H.: Preuss. H.: Schwerdtfeser. P.: Pitzer. R. M. Mol. Pins. 1993. 78. 1211.
22. Küchle, W.; Dois. M.: Stoll. H.; Preuss. H. Mol. Plm. 1991, 74, 1245.
23. Dois. M.: Küchle, W.: Stoll. H.: Preuss. H.: Schwerdtfeger, P. Mol. Plm. I99l.74, 1265.
24. 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, M. J. O. Deegan. S. T. Elbert. C. Hampel. \V. Meyer. K. Peterson, R. M. Pitzer. A. J. Stone, and P. R. Taylor. Modifications for core-polarization potentials and pseudopotentials integrals over g-type basis functions by A. Nicklass and H.-J. Flad. respectively, (
25. a) Werner. H.-J.: Knowles, P. J. J. Chem. Pins. 1988.89.5803.
26. (b) Knowles. P. J.: Werner. H.-J. Client. Plm. Lett. 1988. 145. 514.
27. Wemer. H.-J.: Knowles. P. J. Theor. Cliim. Ada 1990. 78. 175.
28. Hampel. C.; Peterson. K.: Werner. H.-J. Chem. Plm. Lett. 1992. 190. 1.
29. Shepartl. R.: Shavitt. I.; Pitzer. R. M.: Comeau. D. C.: Pepper. M.: Lischka. H.; Szalay. P. G.: Ahlrichs. R.: Brown. F. B.: Zhao. J. G. Int. J. Quantum Chem. Symp. 1988. 22. 149.
30. (a) Hafner. P.: Schwarz. W. H. E. Cliem. Pins. Lett. 1979, 75. 5423.
31. (b) Esser. M.: Butscher. W.: Schwarz. W. H. E. Client. Plm. Lett. 1981. 77. 359.
32. Esser. M. Int. J. Quantum Client. 1984. 26. 313.
33. RELMOL. a two- and four-component SCF. MRPT2 and MRCI program, written by M. Dolg, 1995.