Spin-orbit density functional theory calculations for heavy metal monohydrides

Journal of Chemical Physics

Volumn 119, Issue 4, 2003, Pages 2014-2019

  Choi, Yoon Jeong ^a   Lee, Yoon Sup ^a  

^a Korea Advanced Institute of Science and Technology (KAIST)   (South Korea)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; BOND STRENGTH (CHEMICAL); DISSOCIATION; ELECTRONS; FREQUENCIES; MOLECULAR DYNAMICS; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY;

BOND LENGTH; DISSOCIATION ENERGIES; HEAVY METAL MONOHYDRIDES; SPIN ORBIT DENSITY FUNCTIONAL THEORY METHOD;

HYDRIDES;

EID: 0043210321     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1584659     Document Type: Article

References (47)

1. K. S. Pitzer, Acc. Chem. Res. 12, 271 (1979).
2. P. Pyykkö and J. P. Desclaux, Acc. Chem. Res. 12, 276 (1979).
3. P. A. Christiansen, W. C. Ermler, and K. S. Pitzer, Annu. Rev. Phys. Chem. 36, 407 (1985).
4. K. Balasubramanian and K. S. Pitzer, Adv. Chem. Phys. 87, 287 (1987).
5. W. C. Ermler, R. B. Ross, and P. A. Christiansen, Adv. Quantum Chem. 19, 139 (1988).
6. K. Balasubramanian, Chem. Rev. 89, 1801 (1989).
7. P. Pyykkö, Chem. Rev. 88, 563 (1988).
8. W. Liu, G. Hong, D. Dai, L. Li, and M. Dolg, Theor. Chim. Acta 96, 75 (1997).
9. P. A. Christiansen and K. S. Pitzer, J. Chem. Phys. 73, 5160 (1980).
10. C. Chang, M. Pelissier, and P. Durand, Phys. Scr. 34, 394 (1986).
11. E. van Lenthe, J. G. Snijders, and E. J. Baerends, J. Chem. Phys. 99, 4597 (1993).
12. E. van Lenthe, J. G. Snijders, and E. J. Baerends, J. Chem. Phys. 101, 9783 (1994).
13. E. van Lenthe, J. G. Snijders, and E. J. Baerends, J. Chem. Phys. 105, 6505 (1996).
14. M. Douglas and N. M. Kroll, Ann. Phys. (Leipzig) 82, 89 (1974).
15. R. Harrison, J. Nichols, T. Straatsma et al., High Performance Computational Chemistry Group, "NWCHEM, A Computational Chemistry Package for Parallel Computers, Version 4.1" (2002), Pacific Northwest National Laboratory, Richland, WA 99352.
16. R. A. Kendall, E. Apra, D. E. Bernholdt et al., Chem. Phys. 128, 260 (2000).
17. T. V. Russo, R. L. Martin, and P. J. Hay, J. Phys. Chem. 99, 17085 (1995).
18. C. van Wüllen, Int. J. Quantum Chem. 58, 147 (1996).
19. Y.-K. Han and K. Hirao, Chem. Phys. Lett. 324, 453 (2000).
20. Y. K. Han, C. Bae, S. K. Son, and Y. S. Lee, J. Chem. Phys. 112, 2684 (2000).
21. M. Dolg, W. Küchle, H. Stoll, H. Preuss, and P. Schwerdtfeger, Mol. Phys. 74, 1265 (1991).
22. M. Dolg, Mol. Phys. 88, 1645 (1996).
23. L. Seijo, J. Chem. Phys. 102, 8078 (1995).
24. G. A. DiLabio and P. A. Christiansen, J. Chem. Phys. 108, 7527 (1998).
25. P. A. Christiansen, Y. S. Lee, and K. S. Pitzer, J. Chem. Phys. 71, 4445 (1979).
26. L. F. Pacios and P. A. Christiansen, J. Chem. Phys. 82, 2664 (1985).
27. M. M. Hurley, L. F. Pacios, and P. A. Christiansen, J. Chem. Phys. 84, 6840 (1986).
28. L. A. Lajohn, P. A. Christiansen, and R. B. Ross, J. Chem. Phys. 87, 2812 (1987).
29. R. B. Ross, J. M. Powers, T. Atashroo, W. C. Ermler, L. A. Lajohnn, and P. A. Christiansen, J. Chem. Phys. 93, 6654 (1990).
30. W. C. Ermler, R. B. Ross, and P. A. Christiansen, Int. J. Quantum Chem. 40, 829 (1991).
31. S. A. Wildman, G. A. DiLabio, and P. A. Christiansen, J. Chem. Phys. 107, 9975 (1997).
32. Y. S. Lee, W. C. Ermler, and K. S. Pitzer, J. Chem. Phys. 67, 5861 (1977).
33. W. C. Ermler, Y. S. Lee, P. A. Christiansen, and K. S. Pitzer, Chem. Phys. Lett. 81, 70 (1981).
34. C. S. Nash, B. E. Bursten, and W. C. Ermler, J. Chem. Phys. 106, 5133 (1997).
35. P. A. Christiansen (private communication).
36. C. S. Nash and B. E. Bursten, J. Phys. Chem. A 103, 402 (1999).
37. J. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989).
38. A. D. Becke, J. Chem. Phys. 88, 1053 (1988).
39. J. P. Perdew, Phys. Rev. B 33, 8822 (1986).
40. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
41. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
42. C. Adamo and V. Barone, J. Chem. Phys. 110, 6158 (1998).
43. J. L. Dunham, Phys. Rev. 41, 721 (1932).
44. E. Eliav, U. Kaldor, Y. Ishikawa, M. Seth, and P. Pyykkö, Phys. Rev. A 53, 3926 (1996).
45. W. Liu, C. van Wüllen, F. Wang, and L. Li, J. Chem. Phys. 116, 3626 (2002).
46. W. Liu, C. van Wüllen, Y. K. Han, Y. J. Choi, and Y. S. Lee, Adv. Quantum Chem. 39, 325 (2001).
47. M. Mayer, S. Krüger, and N. Rösch, J. Chem. Phys. 115, 4411 (2001).