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

Tadeusz Pluta, Rodney J. Bartlett, Ludwik Adamowicz

Research output: Contribution to journalArticle

9 Citations (Scopus)

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.

Original languageEnglish (US)
Pages (from-to)225-230
Number of pages6
JournalInternational Journal of Quantum Chemistry
Volume34
Issue number22 S
DOIs
StatePublished - 1988

Fingerprint

metastable state
Anions
anions
Wave functions
Potential energy
potential energy
wave functions
orbitals
curves

ASJC Scopus subject areas

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

Cite this

Numerical hartree–fock characterization of metastable states of the He −2 anion. / Pluta, Tadeusz; Bartlett, Rodney J.; Adamowicz, Ludwik.

In: International Journal of Quantum Chemistry, Vol. 34, No. 22 S, 1988, p. 225-230.

Research output: Contribution to journalArticle

@article{2b4f75c27fa94bddbb61681dce5f0fbd,
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",
pages = "225--230",
journal = "International Journal of Quantum Chemistry",
issn = "0020-7608",
publisher = "John Wiley and Sons Inc.",
number = "22 S",

}

TY - JOUR

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.

UR - http://www.scopus.com/inward/record.url?scp=84990727006&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84990727006&partnerID=8YFLogxK

U2 - 10.1002/qua.560340826

DO - 10.1002/qua.560340826

M3 - Article

AN - SCOPUS:84990727006

VL - 34

SP - 225

EP - 230

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

SN - 0020-7608

IS - 22 S

ER -