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SCF-π-electron calculations using orthogonalised atomic orbitals |
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| Authors: | Keith D Warren John R Yandle |
| Institution: | (1) Department of Chemistry, University College, Cardiff, Wales;(2) School of Chemistry, The University, Bristol, England;(3) Present address: Department of Computer Services, The University, Birmingham, England |
| Abstract: | Modifications of the SCF-LCAO-π-MO method analysed in the previous paper are described in which provision is made for the incorporation of Variable Bond Order and Variable Electronegativity procedures. A comparison is made with the results of other π-electron calculations and values are reported for twenty hydrocarbon systems. |
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