Generalized diatomics-in-molecules potential energy surfaces for H3 and H4

Generalized diatomics-in-molecules potential energy surfaces for H3 and H4

The generalized diatomics-in-molecules method has been applied to calculate potential energies of H3 and H4. This modification of the diatomics-in-molecules equations significantly improves the calculated energies for nonlinear geometries of these systems.

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Veröffentlicht in:The Journal of chemical physics 1981-02, Vol.74 (3), p.1821-1823
Hauptverfasser: Eaker, Charles W., Allard, Lee R.
Format: Artikel
Sprache:eng ; jpn
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Zusammenfassung:The generalized diatomics-in-molecules method has been applied to calculate potential energies of H3 and H4. This modification of the diatomics-in-molecules equations significantly improves the calculated energies for nonlinear geometries of these systems.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.441270