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Titolo:
A density functional study of the structures and ionization energies of some scandium compounds with hydrogen and oxygen
Autore:
Guo, JZ; Goodings, JM;
Indirizzi:
York Univ, Dept Chem, Toronto, ON M3J 1P3, Canada York Univ Toronto ON Canada M3J 1P3 ept Chem, Toronto, ON M3J 1P3, Canada York Univ, Ctr Res Mass Spectrometry, Toronto, ON M3J 1P3, Canada York Univ Toronto ON Canada M3J 1P3 trometry, Toronto, ON M3J 1P3, Canada
Titolo Testata:
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
fascicolo: 3, volume: 549, anno: 2001,
pagine: 261 - 273
SICI:
0166-1280(20010813)549:3<261:ADFSOT>2.0.ZU;2-U
Fonte:
ISI
Lingua:
ENG
Soggetto:
H-2-O-2-N-2 FLAMES; CHEMICAL-KINETICS; BINDING-ENERGIES; BOND-ENERGIES; WATER; SCO2; SC+; GAS; THERMOCHEMISTRY; APPROXIMATION;
Keywords:
scandium; density functional theory; ionization energy; basis-set effect;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
30
Recensione:
Indirizzi per estratti:
Indirizzo: Goodings, JM York Univ, Dept Chem, 4700 Keele ST, Toronto, ON M3J 1P3, Canada York Univ 4700 Keele ST Toronto ON Canada M3J 1P3 1P3, Canada
Citazione:
J.Z. Guo e J.M. Goodings, "A density functional study of the structures and ionization energies of some scandium compounds with hydrogen and oxygen", J MOL ST-TH, 549(3), 2001, pp. 261-273

Abstract

The geometries, frequencies and energies of various Sc species with hydrogen and oxygen which might exist in a flame doped with Sc were studied with density functional methods. Two functionals, B3LYP and BP86, equipped with two basis sets, TZVP and 6-311 + +G(3df,3pd), were employed. In predicting geometries and frequencies, the BP86 functional performs consistently better than does the B3LYP functional, but the B3LYP functional performs better for energy calculations. For most species, the effects of using different basis-set effects are minor. The calculated ionization energies of 6.47 eV for Sc and 6.6 eV for ScO are in good agreement with the experimental valuesof 6.561 for Sc and 6.6 +/- 0.3 eV for ScO. For other species, suggested values of the calculated ionization energies are 6.3 eV for ScH, 6.1 for ScOH, 9.3 for HScO, 6.5 for HScOH, 9.5 for OScOH, 6.2 for Sc(OH)(2), 9.6 for HSc(OH)(2) and 10.1 eV for Sc(OH)(3), all with an approximate error of 0.2-0.3 eV. These high values indicate that the formation of Sc-containing ions in flames by thermal (collisional) ionization is unlikely. (C) 2001 Elsevier Science BN. All rights reserved.

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Documento generato il 29/11/20 alle ore 08:13:21