Approximate diatomics-in-molecules poten
Approximate diatomics-in-molecules potential energy surfaces and non-adiabatic coupling for He+ + H2
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F. Schneider; L. ZΓΌlicke
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Article
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1979
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Elsevier Science
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English
β 367 KB
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