A density functional study of Sc2 and Sc3

I. Pápai, Miguel Castro

Research output: Contribution to journalArticle

30 Citations (Scopus)

Abstract

Density functional theory, using a gradient-corrected exchange-correlation functional, has been applied to determine the equilibrium properties of various spin states of the Sc2 and Sc3 molecules. The ground state of Sc2 is predicted to be 5Σ-u with Re = 2.64 Å, ωe = 222 cm-1 and De = 0.92 eV, followed by the 3Σ-u and 1Σ+g states. The equilibrium structure of the 2A1′ ground state of Sc3 is found to have D3h symmetry with a bond length of 2.83 Å. The calculated harmonic frequencies are 272 cm-1 (a1′) and 153 cm-1 (e′), while the atomization energy is 2.49 eV. Several low-lying excited states of Sc3 are found to lie about 0.2 eV above the ground state. The predicted ground states of Sc2 and Sc3 and their vibrational frequencies are in accordance with the findings of ESR and resonance Raman studies.

Original languageEnglish
Pages (from-to)551-556
Number of pages6
JournalChemical Physics Letters
Volume267
Issue number5-6
Publication statusPublished - Mar 28 1997

Fingerprint

Ground state
ground state
atomizing
Bond length
Atomization
Vibrational spectra
Excited states
Density functional theory
Paramagnetic resonance
density functional theory
harmonics
gradients
Molecules
symmetry
excitation
molecules
energy

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

Cite this

A density functional study of Sc2 and Sc3. / Pápai, I.; Castro, Miguel.

In: Chemical Physics Letters, Vol. 267, No. 5-6, 28.03.1997, p. 551-556.

Research output: Contribution to journalArticle

Pápai, I & Castro, M 1997, 'A density functional study of Sc2 and Sc3', Chemical Physics Letters, vol. 267, no. 5-6, pp. 551-556.
Pápai, I. ; Castro, Miguel. / A density functional study of Sc2 and Sc3. In: Chemical Physics Letters. 1997 ; Vol. 267, No. 5-6. pp. 551-556.
@article{d55d9bc45fb54fc0b8b43f64b4d734a0,
title = "A density functional study of Sc2 and Sc3",
abstract = "Density functional theory, using a gradient-corrected exchange-correlation functional, has been applied to determine the equilibrium properties of various spin states of the Sc2 and Sc3 molecules. The ground state of Sc2 is predicted to be 5Σ-u with Re = 2.64 {\AA}, ωe = 222 cm-1 and De = 0.92 eV, followed by the 3Σ-u and 1Σ+g states. The equilibrium structure of the 2A1′ ground state of Sc3 is found to have D3h symmetry with a bond length of 2.83 {\AA}. The calculated harmonic frequencies are 272 cm-1 (a1′) and 153 cm-1 (e′), while the atomization energy is 2.49 eV. Several low-lying excited states of Sc3 are found to lie about 0.2 eV above the ground state. The predicted ground states of Sc2 and Sc3 and their vibrational frequencies are in accordance with the findings of ESR and resonance Raman studies.",
author = "I. P{\'a}pai and Miguel Castro",
year = "1997",
month = "3",
day = "28",
language = "English",
volume = "267",
pages = "551--556",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",
number = "5-6",

}

TY - JOUR

T1 - A density functional study of Sc2 and Sc3

AU - Pápai, I.

AU - Castro, Miguel

PY - 1997/3/28

Y1 - 1997/3/28

N2 - Density functional theory, using a gradient-corrected exchange-correlation functional, has been applied to determine the equilibrium properties of various spin states of the Sc2 and Sc3 molecules. The ground state of Sc2 is predicted to be 5Σ-u with Re = 2.64 Å, ωe = 222 cm-1 and De = 0.92 eV, followed by the 3Σ-u and 1Σ+g states. The equilibrium structure of the 2A1′ ground state of Sc3 is found to have D3h symmetry with a bond length of 2.83 Å. The calculated harmonic frequencies are 272 cm-1 (a1′) and 153 cm-1 (e′), while the atomization energy is 2.49 eV. Several low-lying excited states of Sc3 are found to lie about 0.2 eV above the ground state. The predicted ground states of Sc2 and Sc3 and their vibrational frequencies are in accordance with the findings of ESR and resonance Raman studies.

AB - Density functional theory, using a gradient-corrected exchange-correlation functional, has been applied to determine the equilibrium properties of various spin states of the Sc2 and Sc3 molecules. The ground state of Sc2 is predicted to be 5Σ-u with Re = 2.64 Å, ωe = 222 cm-1 and De = 0.92 eV, followed by the 3Σ-u and 1Σ+g states. The equilibrium structure of the 2A1′ ground state of Sc3 is found to have D3h symmetry with a bond length of 2.83 Å. The calculated harmonic frequencies are 272 cm-1 (a1′) and 153 cm-1 (e′), while the atomization energy is 2.49 eV. Several low-lying excited states of Sc3 are found to lie about 0.2 eV above the ground state. The predicted ground states of Sc2 and Sc3 and their vibrational frequencies are in accordance with the findings of ESR and resonance Raman studies.

UR - http://www.scopus.com/inward/record.url?scp=0031588852&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0031588852&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0031588852

VL - 267

SP - 551

EP - 556

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 5-6

ER -