DFT calculations of the structures and IR frequencies of the anionic fulminate complexes [Co(CNO)6]3-, [Ni(CNO)4]2-, [Zn(CNO)4]2-, [Pt(CNO)4]2-, [Au(CNO)2]- and [Hg(CNO)4]2-

Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences

Volumn 56, Issue 12, 2001, Pages 1376-1378

  Beck, Wolfgang ^a   Klapötke, Thomas M ^a  

^a UNIVERSITY OF MUNICH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CORE POTENTIAL; DENSITY FUNCTIONALS; DFT CALCULATION; IMAGINARY FREQUENCY; IR FREQUENCIES; IR SPECTRUM; STRETCHING FREQUENCY; STRUCTURAL PARAMETER;

DENSITY FUNCTIONAL THEORY;

EID: 0039149294     PISSN: 09320776     EISSN: None     Source Type: Journal    
DOI: 10.1515/znb-2001-1222     Document Type: Article

References (25)

1. W. Beck, Organometallic Chemistry Reviews A 7, 159 (1971).
2. W. Beck, C.-J. Oetker, P. Swoboda, Z. Naturforsch. 28b, 229 (1973).
3. W. Beck, P. Swoboda, K. Feldl, E. Schuierer, Chem. Ber. 103, 3591 (1970).
4. W. Beck, E. Schuierer, Z. Anorg. Allg. Chem. 347, 44 (1966).
5. U. Nagel, K. Peters, H. G. v. Schnering, W. Beck, J. Organomet. Chem. 185, 427 (1980).
6. a) W. Weigand, U. Nagel, W. Beck, J. Organomet. Chem. 314, C55 (1986);
7. b) P. Mayer. W. Ponikwar, K. Feldl, P. Swoboda, W. Beck, Z. Anorg. Allg. Chem. 626, 2038 (2000).
8. W Ponikwar, E. Schuierer, W. Beck, Z. Anorg. Allg. Chem. 626, 1282 (2000).
9. W. Ponikwar, P. Mayer, H. Piotrowski, P. Swoboda, C.-J. Oetker, W. Beck, Z. Anorg. Allg. Chem., in press (2001).
10. Gaussian 98, Revision A.3, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople, Gaussian, Inc., Pittsburgh PA (1998).
11. A. D. Becke, Phys. Rev. A38, 3098 (1988).
12. K. Burke, J. P. Perdew, Y. Wang, in J. F. Dobson, G. Vignale, M. P. Das (eds): Electronic Density Functional Theory: Recent Progress and New Directions, Plenum, New York (1998) and references therein.
13. J. P. Perdew, K. Burke, Y. Wang, Phys. Rev. B 54, 16533 (1996).
14. R. Ditchfield, W. J. Hehre, J. A. Pople, J. Chem. Phys. 54, 724 (1971).
15. W. J. Hehre, R. Ditchfield, J. A. Pople, J. Chem. Phys. 56, 2257 (1972).
16. P. C. Hariharan, J. A. Pople, Mol. Phys. 27, 209 (1974).
17. M. S. Gordon, Chem. Phys. Lett. 76, 163 (1980).
18. P. C. Hariharan, J. A. Pople, Theo. Chim. Acta. 28, 213 (1973).
19. T. Clark, J. Chandrasekhar, G. W. Spitznagel, P. v. R. Schleyer, J. Comp. Chem. 4, 294, (1983).
20. M. J. Frisch, J. A. Pople, J. S. Binkley, J. Chem. Phys. 80, 3265 (1984).
21. http://www.theochem.uni-stuttgart.de
22. D. Andrae, U. Haeussermann, M. Dolg, H. Stoll, H. Preuss, Theor. Chim. Acta 77, 123 (1990).
23. G. Igel-Mann, H. Stoll, H. Preuss, Mol. Phys. 65, 1321 (1988).
24. A. Bergner, M. Dolg, W. Kuechle, H. Stoll, H. Preuss, Mol. Phys. 80, 1431 (1993).
25. T. M. Klapötke, A. Schulz, R. D. Harcourt, Quantum Chemical Methods in Main-Group Chemistry, Wiley, Chichester, New York (1998).