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- W56984847 abstract "The molecular orbital energies of Cr(CO)6 were calculated by the LCAO-MO method. It was assumed that in the formation of molecular orbitals the five 3d, one 4s and three 4p atomic orbitals of the central Cr-atom, three 2p orbitals of each C-atom and two 2p orbitals of each O-atom took part. Six electrons of Cr-atom and six electrons of each CO-group were taken into consideration. The Hii integrals in the secular equations were estimated by corresponding ionization energies. The “group overlap” integrals were reduced to atomic overlaps. Some of these were taken from tables. To calculate the remaining overlap integrals a new graphic method was elaborated. The results obtained by this method were checked by an interpolation method. The good agreement between the results verified the usefulness of both methods and suggested to shelve the approximation method used in previous works for obtaining overlap integrals. By the energy values obtained as solutions of the secular equations the bands occurring in the electronic absorption spectrum could be interpreted." @default.
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- W56984847 date "1964-01-01" @default.
- W56984847 modified "2023-09-26" @default.
- W56984847 title "ELEKTRONENSTRUKTUR DER CHROMHEXAKARBONYL-MOLEKÜLE" @default.
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- W56984847 doi "https://doi.org/10.1016/b978-1-4832-2841-9.50019-2" @default.
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