Aufsatz
An attempt on the calculation of relativistic potential energy curves: noble gas difluorides
Zusammenfassung
Total energy SCF calculations were performed for noble gas difluorides in a relativistic
procedure and compared with analogous non-relativistic calculations. The discrete
variational method with numerical basis functions was used. Rather smooth potential
energy curves could be obtained. The theoretical Kr - F and Xe - F bond distances were calculated to be 3.5 a.u. and 3.6 a.u. which should be compared with the experimental values of 3.54 a.u. and 3.7 a.u. Although the dissociation energies are off by a factor of about five it was found that ArF_2 may be a stable molecule. Theoretical ionization energies for the outer levels reproduce the experimental values for KrF_2 and XeF_2 to within 2 eV.
procedure and compared with analogous non-relativistic calculations. The discrete
variational method with numerical basis functions was used. Rather smooth potential
energy curves could be obtained. The theoretical Kr - F and Xe - F bond distances were calculated to be 3.5 a.u. and 3.6 a.u. which should be compared with the experimental values of 3.54 a.u. and 3.7 a.u. Although the dissociation energies are off by a factor of about five it was found that ArF_2 may be a stable molecule. Theoretical ionization energies for the outer levels reproduce the experimental values for KrF_2 and XeF_2 to within 2 eV.
Zitierform
In: Zeitschrift für Physik / A, atoms and nuclei. Berlin [u.a.] : Springer. 297 (1980), S. 101-104Förderhinweis
Partially supported by GSI DarmstadtZitieren
@article{urn:nbn:de:hebis:34-2008072122937,
author={Euler, Rolf-Dieter and Fricke, Burkhard and Morovi´c, Tihomir and Sepp, Wolf-Dieter and Rosén, Arne},
title={An attempt on the calculation of relativistic potential energy curves: noble gas difluorides},
year={1980}
}
0500 Oax 0501 Text $btxt$2rdacontent 0502 Computermedien $bc$2rdacarrier 1100 1980$n1980 1500 1/eng 2050 ##0##urn:nbn:de:hebis:34-2008072122937 3000 Euler, Rolf-Dieter 3010 Fricke, Burkhard 3010 Morovi´c, Tihomir 3010 Sepp, Wolf-Dieter 3010 Rosén, Arne 4000 An attempt on the calculation of relativistic potential energy curves: noble gas difluorides / Euler, Rolf-Dieter 4030 4060 Online-Ressource 4085 ##0##=u http://nbn-resolving.de/urn:nbn:de:hebis:34-2008072122937=x R 4204 \$dAufsatz 4170 7136 ##0##urn:nbn:de:hebis:34-2008072122937
2008-07-21T07:19:42Z 2008-07-21T07:19:42Z 1980 0340-2193 0939-7922 0930-1151 urn:nbn:de:hebis:34-2008072122937 http://hdl.handle.net/123456789/2008072122937 Partially supported by GSI Darmstadt 326750 bytes application/pdf eng Urheberrechtlich geschützt https://rightsstatements.org/page/InC/1.0/ 530 An attempt on the calculation of relativistic potential energy curves: noble gas difluorides Aufsatz Total energy SCF calculations were performed for noble gas difluorides in a relativistic procedure and compared with analogous non-relativistic calculations. The discrete variational method with numerical basis functions was used. Rather smooth potential energy curves could be obtained. The theoretical Kr - F and Xe - F bond distances were calculated to be 3.5 a.u. and 3.6 a.u. which should be compared with the experimental values of 3.54 a.u. and 3.7 a.u. Although the dissociation energies are off by a factor of about five it was found that ArF_2 may be a stable molecule. Theoretical ionization energies for the outer levels reproduce the experimental values for KrF_2 and XeF_2 to within 2 eV. open access In: Zeitschrift für Physik / A, atoms and nuclei. Berlin [u.a.] : Springer. 297 (1980), S. 101-104 Euler, Rolf-Dieter Fricke, Burkhard Morovi´c, Tihomir Sepp, Wolf-Dieter Rosén, Arne
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