Near Hartree–Fock calculation of the H+H2 potential energy surface

Autor:	Gene C. Hancock, Phillip R. Certain, Victor Lewchenko
Rok vydání:	1982
Předmět:	Bond length Range (particle radiation) Chemistry Intermolecular force Potential energy surface Atom Hartree–Fock method Harmonic General Physics and Astronomy Physical and Theoretical Chemistry Atomic physics Diatomic molecule
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
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::ec853a680c4deae7b34695d13715c69a https://doi.org/10.1063/1.443354 Zobrazit plný text záznamu