Theoretical study of the electronic ground state of iron(II) porphine. II

Journal of Chemical Physics

Volumn 111, Issue 9, 1999, Pages 3837-3845

  Choe, Yoong Kee ^a   Nakajima, Takahito ^a   Hirao, Kimihiko ^a   Lindh, Roland ^b  

^a UNIVERSITY OF TOKYO   (Japan)

^b LUND UNIVERSITY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 4243458569     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.479687     Document Type: Article

References (55)

1. L. Stryer, Biochemistry (Freeman, New York, 1995).
2. N. Matstuzawa, M. Ata, and D. A. Dixon, J. Phys. Chem. 99, 7698 (1995).
3. Z. Wang, P. N. Day, and R. Pachter, J. Chem. Phys. 108, 2504 (1998).
4. M. Zerner and M. Gourterman, Theor. Chim. Acta 4, 33 (1966).
5. S. F. Sontum, D. A. Case, and M. Karplus, J. Chem. Phys. 79, 2881 (1983).
6. D. C. Rawlings, M. Gouterman, E. R. Davidson, and D. Feller, Int. J. Quantum Chem. 28, 773 (1985).
7. M.-M. Rohmer, Chem. Phys. Lett. 116, 44 (1985).
8. W. D. Edwards, B. Weiner, and M. C. Zerner, J. Am. Chem. Soc. 108, 2196 (1986).
9. B. Delley, Physica B 172, 185 (1991).
10. H. Goff, G. N. La Mar, and C. A. Reed, J. Am. Chem. Soc. 99, 3641 (1977).
11. T. Kitagawa and J. Teraoka, Chem. Phys. Lett. 63, 443 (1979).
12. J. P. Collman, J. L. Hoard, N. Kim, G. Lang, and C. A. Reed, J. Am. Chem. Soc. 97, 2676 (1975).
13. A. Dedieu, M.-M. Rohmer, and A. Veillard, Adv. Quantum Chem. 16, 43 (1982).
14. Y.-K. Choe, T. Hashimoto, H. Nakano, and K. Hirao, Chem. Phys. Lett. 295, 380 (1998).
15. K. Hirao, Chem. Phys. Lett. 190, 374 (1992).
16. K. Hirao, Chem. Phys. Lett. 196, 397 (1992).
17. K. Hirao, Chem. Phys. Lett. 201, 59 (1993).
18. K. Hirao, Int. J. Quantum Chem. S26, 517 (1992).
19. H. Nakano, M. Yamanishi, and K. Hirao, Trends Chem. Phys. 6, 167 (1997).
20. R. Lindh, private communication.
21. B. O. Roos, K. Andersson, M. P. Fülscher, P.-Å. Malmqvist, L. Serrano-Andrés, K. Pierloot, and M. Merchán, "Multiconfigurational Perturbation Theory: Application in Electronic Spectroscopy," in Advances in Chemical Physics: New Methods in Computational Quantum Mechanics, edited by I. Prigogine and S. A. Rice (Wiley, New York, 1996), Vol. XCIII, p. 219.
22. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989).
23. A. J. H. Wachters, J. Chem. Phys. 52, 1033 (1970).
24. C. W. Bauschlicher, Jr., S. R. Langhoff, and L. A. Barnes, J. Chem. Phys. 91, 399 (1989).
25. Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 1.0, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, Washington 99352, and funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multiprogram laboratory operated by Battelle Memorial Institute for the U.S. Department of Energy under Contract No. DE-AC06-76RLO 1830. Contact David Feller, Karen Schuchardt, or Don Jones for further information.
26. K. Andersson, P.-Å. Malmqvist, B. O. Roos, A. J. Sadlej, and K. Wolinski, J. Phys. Chem. 94, 5483 (1990).
27. K. Andersson, P.-Å. Malmqvist, and B. O. Roos, J. Chem. Phys. 96, 1218 (1992).
28. B. O. Roos, P. R. Taylor, and P. E. M. Siegbahn, Chem. Phys. 48, 157 (1980).
29. B. O. Roos, Int. J. Quantum Chem. S14, 175 (1980).
30. B. O. Roos, Adv. Chem. Phys. 69, 399 (1987).
31. T. Hashimoto, Y.-K. Choe, H. Nakano, and K. Hirao, J. Phys. Chem. 103, 1894 (1999).
32. K. Andersson, M. R. A. Blomberg, M. P. Fülscher, G. Karlström, R. Lindh, P.-Å. Malmqvist, P. Neogrády, J. Olsen, B. O. Roos, A. J. Sadlej, M. Schütz, L. Seijo, L. Serrano-Andres, P. E. M. Siegbahn, and P.-O. Widmark, MOLCAS, Version 4.1, Department of Theoretical Chemistry, Chemistry Centre, University of Lund, POB 124, S-221 00 Lund, Sweden, 1997.
33. Gaussian Basis Sets for Molecular Calculations, edited by S. Huzinaga (Elsevier, Amsterdam, 1984).
34. T. Nakajima and K. Hirao, Chem. Phys. Lett. 302, 383 (1999).
35. T. Nakajima, T. Suzumura, and K. Hirao, Chem. Phys. Lett. 304, 271 (1999).
36. R. M. Pitzer, J. Chem. Phys. 58, 3111 (1973).
37. MOLPRO is a package of ab initio programs written by H.-J. Werner and P. J. Knowles, with contributions from R. D. Amos, A. Berning, D. L. Cooper, M. J. O. Deegan, A. J. Dobbyn, F. Eckert, C. Hampel, T. Leininger, R. Lindh, A. W. Lloyd, W. Meyer, M. E. Mura, A. Nicklaß, P. Palmieri, K. Peterson, R. Pitzer, P. Pulay, G. Rauhut, M. Schütz, H. Stoll, A. J. Stone, and T. Thorsteinsson.
38. M. Douglas and N. M. Kroll, Ann. Phys. (N.Y.) 82, 89 (1974).
39. G. Jansen and B. A. Heß, Phys. Rev. A 39, 6016 (1978).
40. B. A. Heß, C. M. Marian, and S. D. Peyerimhoff, "Ab Initio Calculation of Spin-Orbit Effects in Molecules Including Electron Correlation," in Modern Electronic Structure Theory: Part I, edited by D. R. Yarkony (World Scientific, Singapore, 1995), p. 152.
41. H.-J. Werner and P. J. Knowles, J. Chem. Phys. 82, 5053 (1985).
42. P. J. Knowles and H.-J. Werner, Chem. Phys. Lett. 115, 259 (1985).
43. M. Dupuis, S. Chin, and A. Marquez, in Relativistic and Electron Correlation Effects in Molecules and Clusters, NATO ASI Series, edited by G. L. Malli (Plenum, New York, 1992).
44. MR2D Version 3, H. Nakano, University of Tokyo, 1999.
45. H. Nakano, J. Chem. Phys. 99, 7983 (1993).
46. CASSCF orbitals are resolved to make the generalized Fock operator as diagonal as possible.
47. 2=1) should be close to the value of 0.48, if the system has 100 electrons. If not, the chosen active space should be reconsidered. See also K. Andersson and B. O. Roos, "Multi-configurational Second-Order Perturbation Theory," in Ref. 40, p. 55.
48. Y.-K. Choe, unpublished result.
49. H. Kobayashi and Y. Yanagawa, Bull. Chem. Soc. Jpn. 45, 450 (1972).
50. P. D. W. Boyd, D. A. Buckingham, R. F. McMeeking, and S. Mitra, Inorg. Chem. 18, 3585 (1979).
51. J. R. Sams and T. B. Tsin, "Mössbauer Spectroscopy of Iron Porphyrins," in The Porphyrins Vol. IV: Physical Chemistry, Part B, edited by D. Dolphin (Academic, New York, 1979), p. 462.
52. C. Rovira, P. Ballone, and M. Parrinello, Chem. Phys. Lett. 271, 247 (1997).
53. M. C. Piqueras and C. M. Rohlfing, Theor. Chem. Acc. 97, 81 (1997).
54. M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. Su, T. L. Windus, M. Dupuis, and J. A. Montgomery, J. Comput. Chem. 14, 1347 (1993).
55. 6-311G(d) for Ni, 6-31G(d) for N, Cα, and Cm, and 6-31G for Cβ and all hydrogens. See Also Ref. 53.