Applications of Effective Core Potentials and Density Functional Theory to the Spin States of Iron Porphyrin

Journal of Chemical Information and Computer Sciences

Volumn 41, Issue 1, 2001, Pages 22-29

  Liu, Yi Ping ^a  

^a WESTERN MICHIGAN UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ARTICLE;

EID: 0002823301     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci000051f     Document Type: Article

References (22)

1. Siegbahn, E. M. Electronic Structure Calculations for Molecules Containing Transition Metals. Adv. Chem. Phys. 1996, 93, 333-387.
2. Ziegler, T. Approximate Density Functional Theory as a Practical Tool in Molecular Energetics and Dynamics. Chem. Rev. 1991, 91, 651.
3. Blomberg, M. R. A.; Siegbahn, P. E. M.; Svensson, M. Comparison of results from parametrized configuration interaction (PC1-80) and from hybrid density functional theory with experiments for first row transition metal compounds. J. Chem. Phys. 1996, 104, 9546-9554.
4. Blomberg, M. R. A.; Siegbahn, P. E. M. A comparative study of high-spin manganese and iron complexes. Theor. Chem. Acc. 1997, 97, 72-80.
5. Russo, T. V.; Martin, R. L.; Hay, P. J. Effective Core Potentials for DFT Calculations. J. Phys. Chem. 1995, 99, 17085-17087.
6. Glukhovtsev, M.; Bach, R.; Nagel, C. Performance of the B3LYP/ECP DFT calculations of iron-containing compounds. J. Phys. Chem. A 1997, 101, 316-323.
7. Dolg, M.; Wedig, U.; Stoll, H.; Preuss, H. Energy-adjusted ab initio pseudopotentials for the first row transition elements. J. Chem. Phys. 1987, 86, 866-872.
8. Loew, G.; Dupuis, M. Characterization of a Resting State Model of Peroxidases by an Initio Methods: Optimized Geometries. Electronic Structures, and Relative Energies of the Sextet, Quartet, and Doublet Spin States. J. Am. Chem. Soc. 1997, 119, 9848-9851.
9. Cytochrome P-450, Structure, Mechanism, and Biochemistry; Oritz de Montellano, P. R., Ed.; Plenum Press: New York, 1986.
10. Wadt, W. R.; Hay, P. J. Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals. J. Chem. Phys. 1985, 82, 299-310.
11. Stevens, W. J.; Krauss, M.; Basch, H.; Jasien, P. G. Relativistic compact effective potentials and efficient shared-exponent basis sets for the third-, fourth-, and fifth-row atom. Can. J. Chem. 1992, 70, 612-630.
12. Note that the energy-optimized basis functions for LANL2 implemented in Gaussian 98 are slightly different from the ones published in ref 10.
13. Rappe, A. K.; Smedley, T. A.; Goddard, W. A., III. Flexible d basis sets for Sc through Cu. J. Phys. Chem. 1981, 85, 2607-2611.
14. Schäfer, A.; Horn, H.; Ahlrichs, R. Fully optimized contracted Gaussian basis sets for atoms Li to Kr. J. Chem. Phys. 1992, 97, 2571-2577.
15. Schäfer, A.; Huber, C.; Ahlrichs, R. Fully optimized contracted Gaussian basis sets of triple-ζ valence quality for atoms Li to Kr. J. Chem. Phys. 1994, 100, 5829-5835.
16. Wachters, A. J. H. Gaussian basis set for molecular wave functions containing third-row atoms. J. Chem. Phys. 1970, 52, 1033-1036.
17. Hay, P. J. Gaussian basis sets for molecular calculations. The representation of 3d orbitals in transition-metal atoms. J. Chem. Phys. 1977, 66, 4377-4384.
18. Dunning, T. H., Jr.; Hay, P. J. In Modern Theoretical Chemistry; Schaefer, H. F., III, Ed.; Plenum: New York, 1976; pp 1-28.
19. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Liu, K. G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gompers, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98; Gaussian Inc.: Pittsburgh, 1998.
20. Collman, J. P.; Hoard, J. L.; Kim, N.; Lang, G.; Reed, C. A. J. Am. Chem. Soc. 1975, 97, 2676.
21. Radonovich, L.; Bloom, A.; Hoard, J. J. Am. Chem. Soc. 1972, 94, 2073.
22. Reed, C. A.; Mashiko, T.; Scheidt, W. R.; Spartalian, K., Lang, G. J. Am. Chem. Soc. 1980, 102, 2073.