A theoretical study of the dissociation energy of Ni+2 a case of broken symmetry

Chemical Physics Letters

Volumn 252, Issue 5-6, 1996, Pages 405-414

  Merchán, Manuela ^a,b   Pou Amérigo, Rosendo ^a,b   Roos, Björn O ^b  

^a UNIVERSITY OF VALENCIA   (Spain)

^b LUND UNIVERSITY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0030593212     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/0009-2614(96)00105-4     Document Type: Article

References (27)

1. [1] A. Kant, J. Chem. Phys. 41 (1964) 1872.
2. [2] D. Lessen and P.J. Brucat, Chem. Phys. Letters 149 (1988) 473.
3. [3] D. Lessen and P.J. Brucat, Chem. Phys. Letters 160 (1989) 609.
4. [4] L. Lian, C.-X. Su and P.B. Armentrout, Chem. Phys. Letters 180 (1991) 168.
5. [5] R.L. Asher, D. Bellert, T. Buthelezi and P.J. Brucat, Chem. Phys. Letters 224 (1994) 525.
6. [6] R.L. Asher, D. Bellert, T. Buthelezi and P.J. Brucat, Chem. Phys. Letters 224 (1994) 529.
7. [7] J.C. Pinegar, J.D. Langenberg, C.A. Arrington, E.M. Spain and M.D. Morse, J. Chem. Phys. 102 (1995) 666.
8. [8] T.H. Upton and W.A. Goddard III, J. Am. Chem. Soc. 100 (1978) 5659.
9. [9] C.W. Bauschlicher Jr., H. Partridge and S.R. Langhoff, Chem. Phys. Letters 195 (1992) 360.
10. [10] R. Pou-Amérigo, M. Merchán, I. Nebot-Gil, P.-Å. Malmqvist and B.O. Roos, J. Chem. Phys. 101 (1994) 4893.
11. [11] C.E. Moore (Circular 467, Natl. Bur. Stand. U.S. Government Printing Office, Washington, 1952).
12. [12] K. Andersson, P.-Å. Malmqvist, B.O. Roos, A.J. Sadlej and K. Wolinski, J. Phys. Chem. 94 (1990) 5483.
13. [13] K. Andersson, P.-Å. Malmqvist and B.O. Roos, J. Chem. Phys. 96 (1992) 1218.
14. [14] P.-O. Löwdin, Rev. Mod. Phys. 35 (1963) 496.
15. [15] B.O. Roos, The complete active space self-consistent field method and its applications in electronic structure calculations, in: K.P. Lawley, Ed., Advances in chemical physics; ab initio methods in quantum chemistry II (Wiley, Chichester, UK, 1987) p. 399.
16. [16] A.D. McLean, B.H. Lengfield III, J. Pacansky and Y. Ellinger, J. Chem. Phys. 83 (1985) 3567.
17. [17] R. Pou-Amérigo, M. Merchán, I. Nebot-Gil, P.-O. Widmark and B.O. Roos, Theoret. Chim. Acta 92 (1995) 149.
18. [18] K. Andersson and B.O. Roos, Multiconfigurational second-order perturbation theory, in: D.R. Yarkony, Ed., Modern electron structure theory, Vol. 1 (World Scientific Publishing, New York, 1994).
19. [19] B.O. Roos, The CASSCF/CASPT2 approach applied to the study of transition metal compounds and their properties, in P.J.C. Aerts, R. Broer and P.S. Bagus, Eds., New challenges in computational quantum chemistry (University of Groningen, Nijenborgh 4, NL-9747 AG Groningen, The Netherlands, 1994), Department of Chemical Physics and Materials Science Centre.
20. [20] B.O. Roos, M.P. Fülscher, P.-Å. Malmqvist, M. Merchán and L. Serrano-Andrés, Theoretical studies of electronic spectra of organic molecules, in: S.R. Langhoff, Ed., Quantum mechanical electronic structure calculations with chemical accuracy (Kluwer Academic, Dordrecht, The Netherlands, 1995).
21. [21] B.O. Roos, K. Andersson, M.P. Fülscher, P.-Å. Malmqvist, L. Serrano-Andrés, K. Pierloot and M. Merchán, Multiconfigurational perturbation theory - applications in electronic spectroscopy, in: S.A. Rice, Ed., Advances in chemical physics: new methods in computational quantum mechanics (Wiley, New York, 1995) submitted.
22. [22] B.O. Roos and K. Andersson, Chem. Phys. Letters 245 (1995) 215.
23. [23] K. Andersson, M.P. Fülscher, G. Karlström, R. Lindh, P.-Å. Malmqvist, J. Olsen, B.O. Roos, A.J. Sadlej, M.R.A. Blomberg, P.E.M. Siegbahn, V. Kellö, J. Noga, M. Urban and P.-O. Widmark, MOLCAS Version 3 (Department of Theoretical Chemistry, Chemistry Center, University of Lund, P.O.B. 124, S-221 00 Lund, Sweden, 1994).
24. [24] K. Andersson and B.O. Roos, Chem. Phys. Letters 191 (1992) 507.
25. [25] P.-Å. Malmqvist, Int. J. Quantum Chem. 30 (1986) 479.
26. [26] P.-Å. Malmqvist and B.O. Roos, Chem. Phys. Letters 155 (1989) 189.
27. [27] M.D. Morse, G.P. Hansen, P.R.R. Langridge-Smith, L.-S. Zheng and M.E. Gensic, J. Chem. Phys. 80 (1984) 5400.