A density functional study of Sc2 and Sc3

Chemical Physics Letters

Volumn 267, Issue 5-6, 1997, Pages 551-556

  Pápai, Imre ^a   Castro, Miguel ^b  

^a Institute of Isotopes   (Hungary)

^b UNIVERSIDAD NACIONAL AUTÓNOMA DE MÉXICO   (Mexico)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0031588852     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0009-2614(97)00148-6     Document Type: Article

References (34)

1. [1] D.R. Salahub, Advances in chemical physics, Vol. LXIX, ed. K.P. Lawley (Wiley, New York, 1987) p. 447.
2. [2] D. Dai, M.Z. Liao and K. Balasubramanian, Chem. Phys. Lett. 249 (1996) 141.
3. [3] D. Dai and K. Balasubramanian, Chem. Phys. Lett. 249 (1996) 141.
4. [4] D. Dai, K.K. Das and K. Balasubramanian, Chem. Phys. Lett. 184 (1991) 589.
5. [5] F.A. Reuse and S.N. Khanna, Chem. Phys. Lett. 234 (1995) 77.
6. [6] L. Goodwin and D.R. Salahub, Phys. Rev. A 47 (1993) 774.
7. [7] M. Castro and D.R. Salahub, Phys. Rev. B 47 (1993) 10955.
8. [8] M. Castro and D.R. Salahub, Phys. Rev. B 49 (1994) 11842.
9. [9] R. Fournier and I. Pápai, in: Recent advances in density functional methods, Part I, ed. D. Chong (World Scientific, Singapore, 1996).
10. [10] L.B. Knight, R.J. Van Zee and W. Weltner, Chem. Phys. Lett. 94 (1983) 296.
11. [11] L.B. Knight, R.W. Woodward, R.J. Van Zee and W. Weltner, J. Chem. Phys. 79 (1983) 5820.
12. [12] M. Moskovits, D.P. DiLella and W. Limm, J. Chem. Phys. 80 (1984) 626.
13. [13] G. Verhaegen, S. Smoes and J. Drowart, J. Chem. Phys. 40 (1964) 239.
14. [14] T.L. Haslett, M. Moskovits and A.L. Weitzman, J. Mol. Spectrosc. 135 (1989) 259.
15. [15] J. Harris and R.O. Jones, J. Chem. Phys. 70 (1979) 830.
16. [16] S.P. Walch and C.W. Bauschlicher, J. Chem. Phys. 79 (1983) 3590.
17. [17] G.H. Jeung, Chem. Phys. Lett. 125 (1986) 407.
18. [18] H. Åkeby, L.G.M. Pettersson and P.E.M. Siegbahn, J. Chem. Phys. 97 (1992) 1850.
19. [19] H. Åkeby and L.G.M. Pettersson, J. Mol. Spectrosc. 159 (1993) 17.
20. [20] S.P. Walch and C.W. Bauschlicher, J. Chem. Phys. 83 (1985) 5735.
21. [21] S.P. Walch, Theor. Chim. Acta. 71 (1987) 449.
22. [22] M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheeseman, T. Keith, G.A. Petersson, J.A. Montgomery, K. Raghavachari, M.A. Al-Laham, V.G. Zakrzewski, J.V. Ortiz, J.B. Foresman, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, J.L. Andres, E.S. Replogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. Defrees, J. Baker, J.P. Stewart, M. Head-Gordon, C. Gonzalez and J.A. Pople, Gaussian 94, Gaussian, Inc., Pittsburgh PA (1995).
23. [23] A.D. Becke, Phys. Rev. A 38 (1988) 3098.
24. [24] J.P. Perdew, Phys. Rev. B 33, 8822 (1986) [Erratum: Phys. Rev. B 38 (1986) 7406].
25. [25] N. Godbout, J. Andzelm, D.R. Salahub and E. Wimmer, Can. J. Chem. 70 (1992) 560.
26. [26] F.W. Kutzler and G.S. Painter, Phys. Rev. B 43 (1991) 6865.
27. [27] T.V. Russo, R.L. Martin and P.J. Hay, J. Chem. Phys. 101 (1994) 7729.
28. [28] R. Fournier, J. Chem. Phys. 99 (1993) 1801.
29. [29] A. Ricca and C.W. Bauschlicher, J. Phys. Chem. 99 (1995) 9003.
30. [30] This value includes corrections for relativistic contributions as suggested in K. Raghavachari and G.W. Trucks, J. Chem. Phys. 91 (1989) 1062.
31. [31] P. Flükiger, Ph.D. Thesis, University of Geneva (1992).
32. [32] T. Ziegler, A. Rauk and E.J. Baerends, Theor. Chim. Acta. 43 (1977) 261.
33. [33] U. von Barth, Phys. Rev. A 20 (1979) 1693.
34. [34] J.H. Wood, J. Phys. B: Atom. Molec. Phys. 13 (1980) 1.