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

Tadeusz Pluta; Rodney J. Bartlett; Ludwik Adamowicz

doi:10.1002/qua.560340826

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

Tadeusz Pluta, Rodney J. Bartlett, Ludwik Adamowicz

Chemistry and Biochemistry

Research output: Contribution to journal › Article

9 Scopus citations

Abstract

The potential energy curve for the metastable ⁴II_g state of the He −2 anion is obtained from fully numerical Hartree–Fock (HF) calculations and is used to evaluate the spectroscopic constants. The resonant ⁴Σ +g state of He −2 and the excited a³Σ +u state of He₂ are also investigated. The 〈R²〉 expectation value calculated for numerical orbitals indicates a diffuse character of the anion wave functions.

Original language	English (US)
Pages (from-to)	225-230
Number of pages	6
Journal	International Journal of Quantum Chemistry
Volume	34
Issue number	22 S
DOIs	https://doi.org/10.1002/qua.560340826
State	Published - 1988

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics
Condensed Matter Physics
Physical and Theoretical Chemistry

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Pluta, T., Bartlett, R. J., & Adamowicz, L. (1988). Numerical hartree–fock characterization of metastable states of the He −2 anion. International Journal of Quantum Chemistry, 34(22 S), 225-230. https://doi.org/10.1002/qua.560340826

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abstract = "The potential energy curve for the metastable 4IIg state of the He −2 anion is obtained from fully numerical Hartree–Fock (HF) calculations and is used to evaluate the spectroscopic constants. The resonant 4Σ +g state of He −2 and the excited a3Σ +u state of He2 are also investigated. The 〈R2〉 expectation value calculated for numerical orbitals indicates a diffuse character of the anion wave functions.",

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AU - Bartlett, Rodney J.

AU - Adamowicz, Ludwik

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Y1 - 1988

N2 - The potential energy curve for the metastable 4IIg state of the He −2 anion is obtained from fully numerical Hartree–Fock (HF) calculations and is used to evaluate the spectroscopic constants. The resonant 4Σ +g state of He −2 and the excited a3Σ +u state of He2 are also investigated. The 〈R2〉 expectation value calculated for numerical orbitals indicates a diffuse character of the anion wave functions.

AB - The potential energy curve for the metastable 4IIg state of the He −2 anion is obtained from fully numerical Hartree–Fock (HF) calculations and is used to evaluate the spectroscopic constants. The resonant 4Σ +g state of He −2 and the excited a3Σ +u state of He2 are also investigated. The 〈R2〉 expectation value calculated for numerical orbitals indicates a diffuse character of the anion wave functions.

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