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

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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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title = "Numerical hartree–fock characterization of metastable states of the He −2 anion",

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.",

author = "Tadeusz Pluta and Bartlett, {Rodney J.} and Ludwik Adamowicz",

year = "1988",

doi = "10.1002/qua.560340826",

language = "English (US)",

volume = "34",

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journal = "International Journal of Quantum Chemistry",

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publisher = "John Wiley and Sons Inc.",

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T1 - Numerical hartree–fock characterization of metastable states of the He −2 anion

AU - Pluta, Tadeusz

AU - Bartlett, Rodney J.

AU - Adamowicz, Ludwik

PY - 1988

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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DO - 10.1002/qua.560340826

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AN - SCOPUS:84990727006

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JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

SN - 0020-7608

IS - 22 S

ER -

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

Abstract

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