Near Hartree–Fock calculation of the H+H2 potential energy surface
Autor: | Gene C. Hancock, Phillip R. Certain, Victor Lewchenko |
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Rok vydání: | 1982 |
Předmět: | |
Zdroj: | The Journal of Chemical Physics. 76:3119-3122 |
ISSN: | 1089-7690 0021-9606 |
Popis: | The SCF potential energy surface for H+H2 is reported for atom–molecule distances R in the range 2.5–6.0a0 and diatomic bond lengths r between 1.2a0 and 1.6a0. The leading harmonic components V0(R, r) and V2(R, r) are obtained. The SCF energies are estimated to be within 2 meV of the Hartree–Fock limit, while the error in V0 is estimated to range from 0 to 7 meV, due mainly to the neglect of higher harmonic components. |
Databáze: | OpenAIRE |
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