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Wellenmechanische Absolutrechnungen an Molekülen und Atomsystemen mit der SCF?MO?LC(LCGO) Methode. II. Das Benzol (C6H6) |
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| Authors: | G. Diercksen H. Preuss |
| Abstract: | The C6H6 has been investigated ab initio for the equilibrium distance of the centers, taking into account all 42 electrons, using the Allgemeines Programmsystem/SCF ? MO ? LC (LCGO ) Methode. A total energy of ?227.27 a.u. and an ionization energy of 8.5 eV were found. Further one of the π orbitals was more strongly binding than some of the σ orbitals. |
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