Extensive relativistic calculations on the palladium hydride molecule

Journal of Chemical Physics

Volumn 107, Issue 14, 1997, Pages 5496-5501

  Sjøvoll, Merethe ^a   Fagerli, Hilde ^a   Gropen, Odd ^a   Almlöf, Jan ^a,d   Saue, Trond ^b   Olsen, Jeppe ^c   Helgaker, Trygve ^b  

^a UNIVERSITY OF TROMSØ   (Norway)

^b UNIVERSITY OF OSLO   (Norway)

^c CHEMICAL CENTER   (Sweden)

^d University of Minnesota   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001304234     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.474254     Document Type: Article

References (37)

1. J. Sauer, Chem Rev. 89, 199 (1989).
2. P. Pyykkö, Adv. Quantum Chem. 11, 353 (1978); in Lecture Notes in Chemistry (Springer, Berlin, 1993); P. Pyykkö, in The Effects of Relativity in Atoms, Molecules and Solid State (Proc. Meet.), edited by S. Wilson, I. P. Grant, and B. L. Gyorffy (Plenum, New York, 1991), pp. 1-13; P. Pyykkö, Chem. Rev. 88, 563 (1988).
3. P. Pyykkö, Adv. Quantum Chem. 11, 353 (1978); in Lecture Notes in Chemistry (Springer, Berlin, 1993); P. Pyykkö, in The Effects of Relativity in Atoms, Molecules and Solid State (Proc. Meet.), edited by S. Wilson, I. P. Grant, and B. L. Gyorffy (Plenum, New York, 1991), pp. 1-13; P. Pyykkö, Chem. Rev. 88, 563 (1988).
4. P. Pyykkö, Adv. Quantum Chem. 11, 353 (1978); in Lecture Notes in Chemistry (Springer, Berlin, 1993); P. Pyykkö, in The Effects of Relativity in Atoms, Molecules and Solid State (Proc. Meet.), edited by S. Wilson, I. P. Grant, and B. L. Gyorffy (Plenum, New York, 1991), pp. 1-13; P. Pyykkö, Chem. Rev. 88, 563 (1988).
5. P. Pyykkö, Adv. Quantum Chem. 11, 353 (1978); in Lecture Notes in Chemistry (Springer, Berlin, 1993); P. Pyykkö, in The Effects of Relativity in Atoms, Molecules and Solid State (Proc. Meet.), edited by S. Wilson, I. P. Grant, and B. L. Gyorffy (Plenum, New York, 1991), pp. 1-13; P. Pyykkö, Chem. Rev. 88, 563 (1988).
6. J. Almlöf and O. Gropen, in Reviews in Computational Chemistry, edited by K. B. Lipkowirz and D. B. Boyd (VCH, New York, 1996), Vol. 8.
7. O. Gropen, in Methods in Computational Chemistry, edited by S. Wilson (Plenum, New York, 1988), Vol. 2, pp. 109-135.
8. L. Visscher, T. Saue, W. C. Nieupoort, K. Fægri, and O. Gropen, J. Chem. Phys. 99, 6704 (1993).
9. M. Douglas and N. M. Kroll, Ann. Phys. 82, 89 (1974).
10. B. A. Hess, Phys. Rev. A 32, 756 (1985); 32, 3742 (1986); R. Samzow, B. A. Hess, and G. Jansen, J. Chem. Phys. 96, 1227 (1992).
11. B. A. Hess, Phys. Rev. A 32, 756 (1985); 32, 3742 (1986); R. Samzow, B. A. Hess, and G. Jansen, J. Chem. Phys. 96, 1227 (1992).
12. B. A. Hess, Phys. Rev. A 32, 756 (1985); 32, 3742 (1986); R. Samzow, B. A. Hess, and G. Jansen, J. Chem. Phys. 96, 1227 (1992).
13. C. M. Marian, J. Chem. Phys. 93, 1176 (1990); 94, 5574 (1991); G. Jansen and B. Hess, Z. Phys. D. 13, 363 (1989).
14. C. M. Marian, J. Chem. Phys. 93, 1176 (1990); 94, 5574 (1991); G. Jansen and B. Hess, Z. Phys. D. 13, 363 (1989).
15. C. M. Marian, J. Chem. Phys. 93, 1176 (1990); 94, 5574 (1991); G. Jansen and B. Hess, Z. Phys. D. 13, 363 (1989).
16. M. A. Vannice, Catal. Rev. 14, 153 (1976).
17. J. Carroll, K. L. Hauge, J. C. Weisshaar, M. R. S. Blomberg, P. E. M. Siegbahn, and M. Svensson, J. Phys. Chem. 99, 38 (1995).
18. H. Bash, D. Cohen, and S. Topiol, Isr. J. Chem. 19, 233 (1980); P. S. Bagus and C. Bjärkman, Phys. Rev. 23, 461 (1981).
19. H. Bash, D. Cohen, and S. Topiol, Isr. J. Chem. 19, 233 (1980); P. S. Bagus and C. Bjärkman, Phys. Rev. 23, 461 (1981).
20. J. Jenderek and C. M. Marian, Theor. Chim. Acta 88, 13 (1994).
21. K. Balasubramanian, P. Y. Feng, and M. Z. Liao, J. Chem. Phys. 87, 3981 (1987).
22. C. M. Marian, in New Challenges in Computational Quantum Chemistry, edited by P. C. Aerst, P. S. Bagus, and R. Broer (Department of Chemical Physics and Material Science Centre, University of Groningen, 1994).
23. J. Almlöf, MOLECULE, a Gaussian integral program; P. E. M. Siegbahn, C. W. Bauschlicher, Jr., B. O. Roos, A. Heiberg, P. R. Taylor, and J. Almlöf, SWEDEN, a vectorized MC SCF and CI program.
24. K. M. S. Saxena and G. Malli, Can. J. Phys. 48, 1088 (1968); 47, 2805 (1968); Int J. Quantum Chem. S5, 619 (1971); U. Wahlgren, M. Sjøvoll, H. Fagerli, B. Schimmelpfennig, and O. Gropen, Theor. Chem. Ace. (to be published).
25. K. M. S. Saxena and G. Malli, Can. J. Phys. 48, 1088 (1968); 47, 2805 (1968); Int J. Quantum Chem. S5, 619 (1971); U. Wahlgren, M. Sjøvoll, H. Fagerli, B. Schimmelpfennig, and O. Gropen, Theor. Chem. Ace. (to be published).
26. K. M. S. Saxena and G. Malli, Can. J. Phys. 48, 1088 (1968); 47, 2805 (1968); Int J. Quantum Chem. S5, 619 (1971); U. Wahlgren, M. Sjøvoll, H. Fagerli, B. Schimmelpfennig, and O. Gropen, Theor. Chem. Ace. (to be published).
27. K. M. S. Saxena and G. Malli, Can. J. Phys. 48, 1088 (1968); 47, 2805 (1968); Int J. Quantum Chem. S5, 619 (1971); U. Wahlgren, M. Sjøvoll, H. Fagerli, B. Schimmelpfennig, and O. Gropen, Theor. Chem. Ace. (to be published).
28. J. Olsen, B. O. Roos, P. Jørgensen, and H. J. Aa. Jensen, J. Chem. Phys. 89, 2185 (1988).
29. M. Sjøvoll, J. Olsen, and O. Gropen, Theor. Chem: Ace. (to be published).
30. SIRIUS, a program for the calculation of MCSCF wave functions written by H. J. Jensen, H. Agren, and J. Olsen.
31. HERMIT, a molecular integral program written by T. Helgaker. P. R. Taylor, K. Ruud, O. Vahtras, and H. Koch.
32. L. Visscher, O. Visser, H. Aerts, H. Merenga, and W. C. Nieuwpoort, Comput. Phys. Commun. 81, 81 (1994).
33. F. B. van Duijneveldt, IBM Research Report No. RJ 945, 1971.
34. K. G. Dyall, I. P. Grant, C. T. Johnson, E. P. Plummer, and F. A. Parpia, Comput. Phys. Commun. 50, 375 (1989).
35. K. G. Dyall, K. Fægri, P. Taylor, and H. Patridge, J. Chem. Phys. 95, 2583 (1991).
36. J. A. Pople, R. Seeger, and R. Krishnan, Int. J. Quantum Chem. Quantum Chem. Symp. 11, 149 (1977).
37. E. R. Langhof and E. R. Davidson, Im. J. Quantum Chem. 8, 61 (1974).