The high energy approximation and slightly non-local potentials
β Scribed by J.F. Reading
- Publisher
- Elsevier Science
- Year
- 1966
- Weight
- 290 KB
- Volume
- 20
- Category
- Article
- ISSN
- 0031-9163
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The method of diatomics-in-molecules (DIM) which constructs the hamiltonian matrix semi-empirically from known atomic and diatomic fragment energy data, is used to generate approximate 3D potential energy hypersurfaces and nonadiabatic coupling coefficients for the system (HeHH) +. To reduce the siz
The vertical ionization potentials of nine small molecules were computed by the deMon density functional program and different versions of the transition-state method and the results were compared with earlier calculations and with experiment. The average absolute deviation of the 38 computed ioniza
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