| Autor: |
Pilipenko, A. T., Zaets, V. A., Falendysh, E. R., Gorlov, Yu. I. |
| Zdroj: |
Theoretical and Experimental Chemistry; November 1988, Vol. 24 Issue: 6 p682-686, 5p |
| Abstrakt: |
Parameter definition is considered for the AM 1 method, which is a new modification of MNDO incorporating better correction for atomic-core repulsion, so the promising approach can be used to calculate energy and structural characteristics for molecules and adducts. Calculations have been performed on heats of formation, ionization potentials, and dipole moments for various compounds, as well as structure parameters (bond lengths and bond and torsion angles), which are close to the standard ones and reproduce experimental values satisfactorily. |
| Databáze: |
Supplemental Index |
| Externí odkaz: |
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