Pseudopotential study of the ground and excited states of Yb2

Theoretical Chemistry Accounts

Volumn 100, Issue 1-4, 1998, Pages 124-133

  Wang, Yixuan ^a,b   Dolg, Michael ^a  

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

^b SHANDONG UNIVERSITY   (China)

Author keywords

Core polarization potential; Lanthanides; Pseudopotential; Van der waals interaction; Ytterbium

Indexed keywords

EID: 0032418124     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s002140050373     Document Type: Article

References (49)

1. Martin WC, Zalubas R, Hagan L (1978) Atomic energy levels -the rare earth elements. (NSRDS-NBS-60) Natl Bur Stand, US Dept of Commerce, Washington
2. Pyykkö P (1988) Chem Rev 88:563
3. (a) Czuchaj E, Rebentrost F, Stoll H, Preuss H (1994) Chem Phys Lett 225:233;
4. (b) Czuchaj E, Rebentrost F, Stoll H, Preuss H (1996) Chem Phys Lett 255:203;
5. Czuchaj E, Rebentrost F, Stoll H, Preuss H (1997) Chem Phys Lett 214:277
6. Schwerdtfeger P, Li J, Pyykkö P (1994) Theor Chim Acta 87:313
7. Stärck J, Meyer W (1996) Chem Phys Lett 258:421
8. Kunz CF, Hättig C, Hess BA (1996) Mol Phys 89:139
9. Dolg M, Flad H-J (1996) J Phys Chem 100:6147
10. Yu M, Dolg M (1997) Chem Phys Lett 273:329
11. Schautz F, Flad H-J, Dolg M (1998) Theor Chem Acc 99:231
12. Guido M, Balducci G (1972) J Chem Phys 57:5611
13. Goodfriend PL (1984) Spectrochim Acta 40:283
14. Suzer S, Andrews L (1988) J Chem Phys 89:5514
15. Dolg M, Stoll H, Preuss H (1992) J Mol Struct 277:239
16. Miller JC, Ault BS, Andrews L (1977) J Chem Phys 67:2478
17. (a) Dolg M, Stoll H, Savin A, Preuss H (1989) Theor Chim Acta 75:173;
18. (b) Dolg M, Stoll H, Preuss H (1993) Theor Chim Acta 85:441
19. Langhoff SR, Davidson ER (1974) Int J Quant Chem 8:61
20. Meyer W (1971) Int J Quant Chem 5:341
21. Dolg M, Flad H-J (1997) Mol Phys 91:815
22. (a) Werner H-J, Knowles PJ (1997) MOLPRO, a package of ab initio programs with contributions from Almlöf J, Amos RD, Deegan MJO, Elbert ST, Hampel C, Meyer W, Peterson K, Pitzer RM, Stone AJ, Taylor PR. University of Birmingham, UK;
23. (b) Werner H-J, Knowles PJ (1990) Theor Chim Acta 78:175;
24. Hampel C, Peterson K, Werner H-J (1992) Chem Phys Lett 190:1
25. Dolg M RELMOL (unpublished)
26. Atomic structure code GRASP: Dyall KG, Grant IP, Johnson CT, Parpia FA, Plummer EP (1989) Comput Phys Commun 55:425; extension for pseudopotentials by Dolg M
27. Dolg M, Stoll H, Preuss H (1989) J Chem Phys 90:1730
28. Dolg M, Stoll H, Preuss H, Pitzer RM, J Phys Chem (1993) 97:5852
29. The parameters of the other DHF + B + QED pseudopotentials as well as the corresponding valence basis sets are available from the authors upon request
30. (a) Müller W, Flesch J, Meyer W (1984) J Chem Phys 80:3297;
31. (b) Müller W, Meyer W (1984) J Chem Phys 80:3311
32. (a) Fuentealba P, Preuss H, Stoll H, v Szentpály L (1982) Chem Phys Lett 89:418;
33. (b) v Szentpály L, Fuentealba P, Preuss H, Stoll H (1982) Chem Phys Lett 93:555
34. Boys SF, Bernardi F (1970) Mol Phys 19:553
35. Mödi M, Dolg M, Fulde P, Stoll H (1996) J Chem Phys 105:2353
36. Siegbahn PEM (1978) Chem Phys Lett 55:386
37. Teichteil C, Pélissier M (1994) Chem Phys 180:1
38. Miller TM (1996) In: Lide DR (ed) CRC handbook of chemistry and physics, 77th edn. CRC, Boca Raton
39. Gribakin GF, Gultsev BV, Ivanov VK, Kuchiev MY (1990) J Phys B 23:4505
40. Chernysheva LV, Gribakin GF, Ivanov VK, Kuchiev MY (1988) J Phys B 21:L419
41. Göbel D, Hohm U (1996) J Chem Phys 100:7710
42. Pittel B, Schwarz WHE (1977) Chem Phys Lett 46:121
43. (a) Dolg M (1996) Chem Phys Lett 250:75;
44. (b) Dolg M (1996) J Chem Phys 104:4061
45. Desclaux JP (1973) At Data Nucl Data Tab 12:311
46. Dolg M (1996) Theor Chim Acta 93:141
47. Migdalek J, Baylis WE (1986) Phys Rev A 33:1417
48. Wang Y, Schautz F, Flad H-J, Dolg M, Savin A (unpublished)
49. Eliav E, Kaldor U, Ishikawa Y (1995) Phys Rev A 52:291