A comparative post-Hartree–Fock and density functional theory study of monochalcogenide diatomic molecules
1
Laboratoire PCTCI, Faculté de Chimie, Université des Sciences et de la Technologie Houari Boumedienne, BP32 El Alia, Bab-Ezzouar, Alger, Algeria
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Publication type: Journal Article
Publication date: 2008-08-01
SJR: —
CiteScore: —
Impact factor: —
ISSN: 01661280
Biochemistry
Physical and Theoretical Chemistry
Condensed Matter Physics
Abstract
In this paper, we present a comparative post-Hartree–Fock and density functional theory study of monochalcogenide diatomic molecules of the XSe and XTe types (where X atom belongs to group 15), including neutral and cationic species. The corresponding bond lengths, vibrational frequencies and ionization potentials are calculated and compared with experimental data or advanced post-Hartree–Fock methods. The choice of the basis sets is also discussed. Finally, dissociation energies of the cationic and neutral species are computed and discussed.
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GOST
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Rekhis M. et al. A comparative post-Hartree–Fock and density functional theory study of monochalcogenide diatomic molecules // Journal of Molecular Structure THEOCHEM. 2008. Vol. 863. No. 1-3. pp. 79-83.
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Rekhis M., Ouamerali O., Joubert L., Tognetti V., Adamo C. A comparative post-Hartree–Fock and density functional theory study of monochalcogenide diatomic molecules // Journal of Molecular Structure THEOCHEM. 2008. Vol. 863. No. 1-3. pp. 79-83.
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TY - JOUR
DO - 10.1016/j.theochem.2008.05.018
UR - https://doi.org/10.1016/j.theochem.2008.05.018
TI - A comparative post-Hartree–Fock and density functional theory study of monochalcogenide diatomic molecules
T2 - Journal of Molecular Structure THEOCHEM
AU - Rekhis, Maamar
AU - Ouamerali, Ourida
AU - Joubert, Laurent
AU - Tognetti, Vincent
AU - Adamo, Carlo
PY - 2008
DA - 2008/08/01
PB - Elsevier
SP - 79-83
IS - 1-3
VL - 863
SN - 0166-1280
ER -
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BibTex (up to 50 authors)
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@article{2008_Rekhis,
author = {Maamar Rekhis and Ourida Ouamerali and Laurent Joubert and Vincent Tognetti and Carlo Adamo},
title = {A comparative post-Hartree–Fock and density functional theory study of monochalcogenide diatomic molecules},
journal = {Journal of Molecular Structure THEOCHEM},
year = {2008},
volume = {863},
publisher = {Elsevier},
month = {aug},
url = {https://doi.org/10.1016/j.theochem.2008.05.018},
number = {1-3},
pages = {79--83},
doi = {10.1016/j.theochem.2008.05.018}
}
Cite this
MLA
Copy
Rekhis, Maamar, et al. “A comparative post-Hartree–Fock and density functional theory study of monochalcogenide diatomic molecules.” Journal of Molecular Structure THEOCHEM, vol. 863, no. 1-3, Aug. 2008, pp. 79-83. https://doi.org/10.1016/j.theochem.2008.05.018.