Quantum chemical calculation of Raman intensities for large molecules: The photoisomerization of [{Fe'S4'(PR3)}2(N2H2)] ('S4'2- = 1,2-bis(2-Mercaptophenylthio)-Ethane(2-))

Zeitschrift fur Physikalische Chemie

Volumn 217, Issue 2, 2003, Pages 91-103

  Reiher, Markus ^a   Neugebauer, Johannes ^a   Hess, Bernd A ^a  

^a UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

Author keywords

Density Functional Calculations; Diazene Complexes; Nitrogen Fixation; Parallel Computation; Raman Spectroscopy

Indexed keywords

DENSITY FUNCTIONAL THEORY; IRON COMPOUNDS; MOLECULES; NITROGEN COMPOUNDS; NUMERICAL METHODS; QUANTUM CHEMISTRY; RAMAN SPECTROSCOPY; VIBRATIONAL SPECTRA;

BIOLOGICAL NITROGEN FIXATIONS; DIAZENES; ISOMERIC STRUCTURES; PARALLEL COMPUTATION; QUANTUM CHEMICAL CALCULATIONS; QUANTUM-CHEMICAL METHODS; STRUCTURE DETERMINATION; VIBRATIONAL NORMAL MODES;

NITROGEN FIXATION;

SULFUR DERIVATIVE; THIOL DERIVATIVE;

ACCURACY; ARTICLE; CALCULATION; CRYSTAL STRUCTURE; ISOMER; ISOMERISM; MOLECULE; NITROGEN FIXATION; POLARIZATION; QUANTUM CHEMISTRY; SPECTROSCOPY; STRUCTURE ANALYSIS; VIBRATION;

EID: 0037283262     PISSN: 09429352     EISSN: None     Source Type: Journal    
DOI: 10.1524/zpch.217.2.91.22616     Document Type: Article

References (25)

1. D. Sellmann and J. Sutter, Acc. Chem. Res. 30(11) (1997) 460.
2. D. Sellmann and A. Fürsattel, Angew. Chem. Int. Ed. 38 (1999) 2023.
3. M. Reiher, O. Salomon, D. Sellmann, and B. A. Hess, Chem. Eur. J. 7 (2001) 5195.
4. D. Sellmann, H. Friedrich, F. Knoch, and M. Moll, Z. Naturforsch. 48b (1993) 76.
5. N. Lehnert, B. E. Wiesler, F. Tuczek, A. Hennige, and D. Sellmann, J. Am. Chem. Soc. 119 (1997) 8869.
6. N. Lehnert, B. E. Wiesler, F. Tuczek, A. Hennige, and D. Sellmann, J. Am. Chem. Soc. 119 (1997) 8879.
7. I.N. Levine, Molecular Spectroscopy, John Wiley & Sons, New York (1975).
8. J. Neugebauer, M. Reiher, C. Kind, and B. A. Hess, J. Comp. Chem. 23 (2002) 895.
9. R. Ahlrichs, M. Bär, M. Häser, H. Horn, and C. Kölmel, Chem. Phys. Lett. 162(3) (1989) 165.
10. A. D. Becke, Phys. Rev. A 38(6) (1988) 3098.
11. J. P. Perdew, Phys. Rev. B 33 (1986) 8822.
12. K. Eichkorn, O. Treutler, H. Öhm, M. Häser, and R. Ahlrichs, Chem. Phys. Lett. 240 (1995) 283.
13. K. Eichkorn, F. Weigend, O. Treutler, and R. Ahlrichs, Theor. Chem. Acc. 97 (1997) 119.
14. F. Furche, ESCF, Universität Karlsruhe (2001).
15. A. Schäfer, C. Huber, and R. Ahlrichs, J. Chem. Phys. 100 (1994) 5829.
16. M. Reiher, D. Sellmann, and B. A. Hess, Theor. Chem. Acc. 106 (2001) 379.
17. C. Kind, M. Reiher, J. Neugebauer, and B. A. Hess, SNF, University of Erlangen-Nürnberg (2001).
18. A. P. Scott and L. Radom, J. Phys. Chem. 100 (1996) 16502.
19. J. Neugebauer and B. A. Hess, J. Chem. Phys., in press.
20. O. Quinet and B. Champagne, J. Chem. Phys. 115(14) (2001) 6293.
21. W. Schneider and W. Thiel, Chem. Phys. Lett. 157(4) (1989) 367.
22. D. A. Clabo, W. D. Allen, R. B. Remington, Y. Yamaguchi, and H. F. Schaefer III, Chem. Phys. 123 (1988) 187.
23. A. Miani, E. Cane, P. Palmieri, A. Trombetti, and N. C. Handy, J. Chem. Phys. 112 (2000) 248.
24. D. A. Long, Raman Spectroscopy, McGraw-Hill, New York (1977).
25. C. Van Caillie and R. D. Amos, Phys. Chem. Chem. Phys. 2 (2000) 2123.