Numerical hartree–fock characterization of metastable states of the He       −    2     anion | Zendy

Pluta Tadeusz | Zendy; Bartlett Rodney J. | Zendy; Adamowicz Ludwik | Zendy

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Numerical hartree–fock characterization of metastable states of the He − 2 anion

Author(s) -

Pluta Tadeusz,

Bartlett Rodney J.,

Adamowicz Ludwik

Publication year - 1988

Publication title -

international journal of quantum chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.484

H-Index - 105

eISSN - 1097-461X

pISSN - 0020-7608

DOI - 10.1002/qua.560340826

Subject(s) - metastability , ion , excited state , hartree–fock method , atomic physics , chemistry , atomic orbital , state (computer science) , molecular physics , physics , quantum mechanics , mathematics , organic chemistry , algorithm , electron

The potential energy curve for the metastable 4 II g state of the He − 2anion is obtained from fully numerical Hartree–Fock ( HF ) calculations and is used to evaluate the spectroscopic constants. The resonant 4 Σ + gstate of He − 2and the excited a 3 Σ + ustate of He 2 are also investigated. The 〈 R 2 〉 expectation value calculated for numerical orbitals indicates a diffuse character of the anion wave functions.

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