Anomalous Energy Minima Studies by Mindo/3 |
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Authors: | Leon L. Combs Michael Rossie |
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Affiliation: | Departments of Chemistry and Physics , Mississippi State University , Mississippi State , Mississippi , 39762 |
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Abstract: | A previous publication1 utilizing the INDO2 and CND0/23 semi-empirical SCF-MO techniques has shown that these methods predict anomalous minima in the potential surfaces of small molecules and molecular ions, particularly those of type 0-X-0. Two studies have bcmen published concerning the removal of such anomalous pre-dictiors. The first approach4 involved reparameterization of the INDO method – specifically involving the Slater exponents α, and the bonding parameters B° of carbon and oxygen – to remove the anomalous iinimum from the potential surface of C02. It was de-monstrated that reparameterization could be used to remove the Salse minimum in this case; but only at the expense of the other predictive qualities of INDO, or with the prediction of an unreal-istically broad energy minimum – neither of which could b e con-sidered an acceptable solution. |
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Keywords: | MINDO/3 Anomalous Energy Minima Molecular Properties |
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