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Limitations on mndo and mndo/ci computations of activation barriers |
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| Authors: | Ray Engelke |
| Institution: | Los Alamos National Laboratory, Los Alamos, New Mexico 87544, USA |
| Abstract: | The ability of MNDO and MNDO/CI for predicting activation barriers of unimolecular reactions is tested for decompositions of methane, ethane, nitromethane, and methyl nitrite. MNDO is not useful for this purpose; MNDO/CI gives energy barriers in agreement with experiment to about ±10 for the types of reactions considered. |
| Keywords: | Present address: Instituut voor Theoretische Chemie Katholieke Universiteit Nijmegen The Netherlands |
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