Date
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Aufsatz
Relativistic Dirac-Fock-Slater program to calculate potential-energy curves for diatomic molecules
Abstract
A LCAO-MO (linear combination of atomic orbitals - molecular orbitals) relativistic Dirac-Fock-Slater program is presented, which allows one to calculate accurate total energies for diatomic molecules.
Numerical atomic Dirac-Fock-Slater wave functions are used as basis functions. All integrations as well as the solution of the Poisson equation are done fully numerical, with a relative accuracy of 10{^-5} - 10{^-6}. The details of the method as well as first results are presented here.
Numerical atomic Dirac-Fock-Slater wave functions are used as basis functions. All integrations as well as the solution of the Poisson equation are done fully numerical, with a relative accuracy of 10{^-5} - 10{^-6}. The details of the method as well as first results are presented here.
Citation
@article{urn:nbn:de:hebis:34-2008080623086,
author={Sepp, Wolf-Dieter and Kolb, Dietmar and Sengler, Wolfhard and Hartung, Helmut and Fricke, Burkhard},
title={Relativistic Dirac-Fock-Slater program to calculate potential-energy curves for diatomic molecules},
year={1986}
}
0500 Oax 0501 Text $btxt$2rdacontent 0502 Computermedien $bc$2rdacarrier 1100 1986$n1986 1500 1/eng 2050 ##0##urn:nbn:de:hebis:34-2008080623086 3000 Sepp, Wolf-Dieter 3010 Kolb, Dietmar 3010 Sengler, Wolfhard 3010 Hartung, Helmut 3010 Fricke, Burkhard 4000 Relativistic Dirac-Fock-Slater program to calculate potential-energy curves for diatomic molecules / Sepp, Wolf-Dieter 4030 4060 Online-Ressource 4085 ##0##=u http://nbn-resolving.de/urn:nbn:de:hebis:34-2008080623086=x R 4204 \$dAufsatz 4170 7136 ##0##urn:nbn:de:hebis:34-2008080623086
<resource xsi:schemaLocation="http://datacite.org/schema/kernel-2.2 http://schema.datacite.org/meta/kernel-2.2/metadata.xsd"> 2008-08-06T13:03:08Z 2008-08-06T13:03:08Z 1986 0556-2791 1050-2947 urn:nbn:de:hebis:34-2008080623086 http://hdl.handle.net/123456789/2008080623086 869426 bytes application/pdf eng Urheberrechtlich geschützt https://rightsstatements.org/page/InC/1.0/ 530 Relativistic Dirac-Fock-Slater program to calculate potential-energy curves for diatomic molecules Aufsatz A LCAO-MO (linear combination of atomic orbitals - molecular orbitals) relativistic Dirac-Fock-Slater program is presented, which allows one to calculate accurate total energies for diatomic molecules. Numerical atomic Dirac-Fock-Slater wave functions are used as basis functions. All integrations as well as the solution of the Poisson equation are done fully numerical, with a relative accuracy of 10{^-5} - 10{^-6}. The details of the method as well as first results are presented here. open access In: Physical review / A, General physics. Melville NY : AIP. 33 (1986), Nr. 6, S. 3679-3687 Sepp, Wolf-Dieter Kolb, Dietmar Sengler, Wolfhard Hartung, Helmut Fricke, Burkhard </resource>
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