Preoptimised VB: A fast method for the ground and excited states of ionic clusters I. Localised preoptimisation for (ArCO)+, (ArN2)+ and N4 +

Chemical Physics

Volumn 221, Issue 3, 1997, Pages 225-236

  Langenberg, J H ^a   Bucur, I B ^a,b   Archirel, P ^a  

^a UNIVERSITÉ PARIS SACLAY   (France)

^b INSTITUTE OF ATOMIC PHYSICS   (Romania)

Author keywords

(ArCO)+; (ArN2)+; Charge transfer; N4 +; VB

Indexed keywords

EID: 0031232195     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0301-0104(97)00143-2     Document Type: Article

References (39)

1. H. Heitler, F. London, Z. Phys. 44 (1927) 455.
2. J.C. Tully, J. Chem. Phys. 59 (1973) 5122.
3. P.J. Hay, W.J. Hunt, W.A. Goddard, J. Chem. Phys. 57 (1972) 738.
4. A.F. Voter, W.A. Goddard, J. Chem. Phys. 75 (1981) 3638.
5. J. Gerratt, D.L. Cooper, M. Raimondi, Adv. Chem. Phys. 69 (1987) 319.
6. J. Gerratt, D.L. Cooper, M. Raimondi, Topics Current Chem. 153 (1990) 41.
7. J. Verbeek, J.H. van Lenthe, J. Mol. Struct. (Theochem) 229 (1991) 115.
8. J. Verbeek, J.H. van Lenthe, Int. J. Quant. Chem. 40 (1991) 201.
9. J.P. Flament, P.C. Hiberty, E. Noizet, Chem. Phys. Lett. 189 (1992) 259.
10. E. Hollauer, M.A.C. Nascimento, Chem. Phys. Lett. 184 (1991) 470.
11. E. Hollauer, M.A.C. Nascimento, J. Chem. Phys. 99 (1993) 1207.
12. P. Archirel, Chem. Phys. 193 (1995) 55.
13. J. Verbeek, Ph.D. Thesis, University of Utrecht, Utrecht, 1990.
14. G. Chambaud, B. Lévy, J. Phys. B 22 (1989) 3155.
15. J.P. Daudey, S. Evangelisti, J.P. Malrieu, Phys. Rev. A 35 (1987) 4930.
16. J.S. Cohen, B. Schneider, J. Chem. Phys. 61 (1974) 3230.
17. M.Y. Ovchinnikova, E.E. Nikitin, D.V. Shalashilin, Chem. Phys. 111 (1987) 313.
18. Ph. Durand, J.C. Barthelat, Theor. Chim. Acta 38 (1975) 283.
19. N. Komiha, M. Pellissier, J.P. Daudey, J. Comp. Chem. 9 (1988) 298.
20. W. Thirring, A Course in Mathematical Physics, vol. 3, Springer, New York, 1981.
21. J. Ridard, C. Chavy, B. Lévy, Strategies and Applications in Quantum Chemistry, Kluwer, Boston, MA, 1996.
22. L. Bellaiche, B. Lévy, Phys. Rev. B 54 (1996) 1575.
23. G. Parlant, P. Archirel, unpublished results.
24. P. Archirel, G. Parlant, E.A. Gislason, J. Chem. Phys. 92 (1990) 1211.
25. E.J. Bieske, J. Chem. Phys. 98 (1993) 8537.
26. O. Dimitrijeva, P. Tosi, D. Bassi, Chem. Phys. Lett. 200 (1992) 483.
27. P. Archirel, B. Levy, Chem. Phys. 106 (1986) 51.
28. R. Broer, W.C. Nieuwpoort, Theor. Chim. Acta 73 (1988) 405.
29. C.E. Moore, Atomic Energy Levels, 1949, U.S. Natl. Bur. Stand. Circ. 467.
30. K.P. Huber, G. Herzberg, Constants of Diatomic Molecules, Van Nostrand Reinhold, London, 1979.
31. A. Lofthus, P.H. Krupenie, J. Phys. Chem. Ref. Data 6 (1977) 113.
32. D.C. Kobranchi, E.A. Earl, D. Feller, L.B. Knight, K.D. Johanessen, E.R. Davidson, J. Chem. Phys. 87 (1987) 885.
33. J.P. Connely, E.J. Bieske, H. Linnartz, T. Ruchti, T. Speck, J.P. Maier, J. Chem. Phys. 105 (1996) 2591.
34. D.C. Jain, V. Frecer, A.M. Sapse, J. Phys. Chem. 95 (1991) 9263.
35. E.J. Bieske, J.P. Maier, Chem. Rev. 93 (1993) 2603.
36. H. Partridge, J.E. Rice, A. Komornicki, C.W. Bauschlicher, S.R. Langhoff, J. Chem. Phys. 95 (1991) 5142.
37. K. Hashimoto, K. Morokuma, J. Am. Chem. Soc. 116 (1994) 11436.
38. A. Veillard, Theor. Chim. Acta 12 (1968) 405.
39. F.B. van Duijneveldt, Gaussian basis sets, 1972, Intern. Rep. IBM Res. Lab., San Jose, CA.