Revised model core potentials of s-block elements

Journal of Computational Chemistry

Volumn 28, Issue 15, 2007, Pages 2424-2430

  Anjima, Hidenori ^a   Tsukamoto, Shinya ^a   Mori, Hirotoshi ^a   Mine, Masaki ^a   Klobukowski, Mariusz ^b   Miyoshi, Eisaku ^a,c  

^a KYUSHU UNIVERSITY   (Japan)

^b UNIVERSITY OF ALBERTA   (Canada)

^c JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

Author keywords

Basis set; Ionization potential; Model core potential; S block elements; Spectroscopic constants

Indexed keywords

COVALENT BONDS; ELECTRONIC STRUCTURE; IONIZATION POTENTIAL; MOLECULAR MODELING; SPECTROSCOPIC ANALYSIS;

BASIS SETS; MODEL CORE POTENTIAL; S-BLOCK ELEMENTS; SPECTROSCOPIC CONSTANTS;

MOLECULAR DYNAMICS;

EID: 35348976703     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20612     Document Type: Article

References (42)

1. (a) Sakai, Y.; Miyoshi, E.; Klobukowski, M.; Huzinaga, S. J Comput Chem 1987, 8, 226;
2. (b) Sakai, Y.; Miyoshi, E.; Klobukowski, M.; Huzinaga, S. J Comput Chem 1987, 8, 264.
3. Sakai, Y.; Miyoshi, E.; Klobukowski, M.; Huzinaga, S. J Chem Phys 1997, 106, 8084.
4. Miyoshi, E.; Sakai, Y.; Tanaka, K.; Masamura, M. J Mol Struct (Theochem) 1998, 451, 73.
5. Sakai, Y.; Miyoshi, E.; Tatewaki, H. J Mol Struct (Theochem) 1998, 451, 143.
6. Huzinaga, S.; Seijo, L.; Barandiarán, Z.; Klobukowski, M. J Chem Phys 1987, 86, 2132.
7. Seijo, L.; Barandiarán, Z.; Huzinaga, S. J Chem Phys 1989, 91, 7011.
8. Barandiarán, Z.; Seijo, L.; Huzinaga, S. J Chem Phys 1990, 93, 5843,
9. Barandiarán, Z.; Seijo, L. Can J Chem 1992, 70, 409.
10. Bonifacic, V.; Huzinaga, S. J Chem Phys 1974, 60, 2779.
11. (a) Sakai, Y. J Chem Phys 1981, 75, 1303;
12. (b) Sakai, Y.; Huzinaga, S. J Chem Phys 1982, 76, 2537;
13. (c) Sakai, Y.; Huzinaga, S. J Chem Phys 1982, 76, 2552.
14. Andzelm, J.; Huzinaga, S.; Klobukowski, M.; Radzio-Andzelm, E. Mol Phys 1981, 52, 1495.
15. Klobukowski, M. J Comput Chem 1983, 4, 350.
16. Pettersson, L. G. M.; Wahlgren, U.; Gropen, O. J Chem Phys 1987, 86, 2176.
17. (a) Katsuki, S.; Huzinaga, S. Chem Phys Lett 1988, 152, 203;
18. (b) Katsuki, S. Can J Chem 1992, 70, 285;
19. (c) Katsuki, S. J Chem Phys 1993, 98, 496;
20. (d) Tatewaki, H.; Katsuki, S.; Sakai, Y.; Miyoshi, E. J Comput Chem 1996, 17, 1056.
21. Huzinaga, S. Can J Chem 1995, 73, 619; and references cited therein.
22. (a) Pittel, B.; Schwartz, W. H. E. Chem Phys Lett 1977, 46, 121.
23. (b) Teichteil, C.; Malrieu, J. P.; Barthelat, J. C. Mol Phys 1977, 76, 181.
24. Osanai, Y.; Noro, T.; Miyoshi, E. J Chem Phys 2002, 117, 9623.
25. Miyoshi, E.; Mori, H.; Hirayama, R.; Osanai, Y.; Noro, T.; Honda, H.; Klobukowski, M. J Chem Phys 2005, 122, 074104.
26. Bauschlieher, C. W. Chem Phys Lett 1999, 305, 446.
27. Martin, J. M. L.; Sundermann, A. J Chem Phys 2001, 114, 3408.
28. Noro, T.; Sekiya, M.; Osanai, Y.; Miyoshi, E.; Koga, T. J Chem Phys 2003, 119, 5142.
29. Peterson, K. A. J Chem Phys 2003, 119, 11099.
30. Peterson, K. A.; Figgen, D.; Goll, E.; Stoll, H.; Dolg, M. J Chem Phys 2003, 119, 11113.
31. Metz, B.; Schweizer, M.; Stoll, H.; Dolg, M.; Liu, W. Theor Chem Ace 2000, 104, 22.
32. Metz, B.; Stoll, H.; Dolg, M. J Chem Phys 2000, 113, 2563.
33. Karlström, G.; Lindh, R.; Malmqvist, P.-A.; Roos, B. O.; Ryde, U.; Veryazov, V.; Widmark, P.-O.; Cossi, M.; Schimmelpfennig, B.; Neogrady, P.; Seijo, L. Comput Mater Sci 2003, 28, 222.
34. Höjer, G.; Chung, J. Int J Quantum Chem 1978, 14, 623.
35. Cowan, R. D.; Griffin, D. C. J Opt Soc Am 1976, 66, 1010.
36. Woon, D. E.; Peterson, K. A.; Dunning, T. H. Jr. (in press).
37. Pacios, L. F.; Christiansen, P. A. J Chem Phys 1985, 82, 2664.
38. Moore, C. E. Natl Stand Ref Data Ser (U.S. Natl Bur Stand) 1970.
39. Andreev, S. V.; Letokhov, V. S.; Mishin, V. I. Phys Rev Lett 1987, 59, 1274.
40. Dunning, T. H. Jr. J Chem Phys 1989, 90, 1007.
41. Woon, D. E.; Dunning, T. H. Jr. J Chem Phys 1993, 98, 1358.
42. Huber, K. P.; Herzberg, G. Molecular Spectra and Molecular Structure, Vol. 4: Constants of Diatomic Molecules; Van Nostrand Reinhold: New York, 1979.