Aufsatz
Relativistic effects in physics and chemistry of element 105. [Part] III.
(Electronic structure of hahnium oxyhalides as analogs of group 5 elements oxyhalides)
Abstract
Electronic structures of MOCl_3 and MOBr_3 molecules, where M = V, Nb, Ta, Pa, and element 105, hahnium, have been calculated using the relativistic Dirac-Slater discrete variational method. The character of bonding has been analyzed using the Mulliken population analysis of the molecular orbitals. It was shown that hahnium oxytrihalides have similar properties to oxytrihalides of Nb and Ta and that hahnium has the highest tendency to form double bond with oxygen. Some peculiarities in the electronic structure of HaOCl_3 and HaOBr_3 result from relativistic effects. Volatilities of the oxytrihalides in comparison with the corresponding pentahalides were considered using results of the present calculations. Higher ionic character and lower covalency as well as the presence of dipole moments in MOX_3 (X = Cl, Br) molecules compared to analogous MX_5 ones are the factors contributing to their lower volatilities.
Citation
In: Journal of chemical physics. Melville NY : AIP. 97 (1992), Nr. 2, S. 1123-1131Citation
@article{urn:nbn:de:hebis:34-2008080623115,
author={Pershina, Valerija G. and Sepp, Wolf-Dieter and Bastug, Turgut and Fricke, Burkhard and Ionova, Galina V.},
title={Relativistic effects in physics and chemistry of element 105. [Part] III.},
year={1992}
}
0500 Oax 0501 Text $btxt$2rdacontent 0502 Computermedien $bc$2rdacarrier 1100 1992$n1992 1500 1/eng 2050 ##0##urn:nbn:de:hebis:34-2008080623115 3000 Pershina, Valerija G. 3010 Sepp, Wolf-Dieter 3010 Bastug, Turgut 3010 Fricke, Burkhard 3010 Ionova, Galina V. 4000 Relativistic effects in physics and chemistry of element 105. [Part] III. :Electronic structure of hahnium oxyhalides as analogs of group 5 elements oxyhalides / Pershina, Valerija G. 4030 4060 Online-Ressource 4085 ##0##=u http://nbn-resolving.de/urn:nbn:de:hebis:34-2008080623115=x R 4204 \$dAufsatz 4170 7136 ##0##urn:nbn:de:hebis:34-2008080623115
2008-08-06T13:23:30Z 2008-08-06T13:23:30Z 1992 0021-9606 urn:nbn:de:hebis:34-2008080623115 http://hdl.handle.net/123456789/2008080623115 836552 bytes application/pdf eng American Institute of Physics Urheberrechtlich geschützt https://rightsstatements.org/page/InC/1.0/ 530 Relativistic effects in physics and chemistry of element 105. [Part] III. Aufsatz Electronic structures of MOCl_3 and MOBr_3 molecules, where M = V, Nb, Ta, Pa, and element 105, hahnium, have been calculated using the relativistic Dirac-Slater discrete variational method. The character of bonding has been analyzed using the Mulliken population analysis of the molecular orbitals. It was shown that hahnium oxytrihalides have similar properties to oxytrihalides of Nb and Ta and that hahnium has the highest tendency to form double bond with oxygen. Some peculiarities in the electronic structure of HaOCl_3 and HaOBr_3 result from relativistic effects. Volatilities of the oxytrihalides in comparison with the corresponding pentahalides were considered using results of the present calculations. Higher ionic character and lower covalency as well as the presence of dipole moments in MOX_3 (X = Cl, Br) molecules compared to analogous MX_5 ones are the factors contributing to their lower volatilities. open access Electronic structure of hahnium oxyhalides as analogs of group 5 elements oxyhalides In: Journal of chemical physics. Melville NY : AIP. 97 (1992), Nr. 2, S. 1123-1131 Pershina, Valerija G. Sepp, Wolf-Dieter Bastug, Turgut Fricke, Burkhard Ionova, Galina V.
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