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Titolo:
Computing the heat of formation for cubane and tetrahedrane with density functional theory and complete basis set ab initio methods
Autore:
Jursic, BS;
Indirizzi:
Univ New Orleans, Dept Chem, New Orleans, LA 70148 USA Univ New Orleans New Orleans LA USA 70148 Chem, New Orleans, LA 70148 USA
Titolo Testata:
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
, volume: 499, anno: 2000,
pagine: 137 - 140
SICI:
0166-1280(20000317)499:<137:CTHOFF>2.0.ZU;2-V
Fonte:
ISI
Lingua:
ENG
Soggetto:
BOND-DISSOCIATION ENERGIES; TETRA-TERT-BUTYLTETRAHEDRANE; MODEL CHEMISTRY; HIGH-LEVEL; SMALL RINGS; ACCURATE; HYBRID; THERMOCHEMISTRY; CYCLOBUTADIENE; COMPUTATION;
Keywords:
cubane; tetrahedrane; density functional theory; heat of formation;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
47
Recensione:
Indirizzi per estratti:
Indirizzo: Jursic, BS Univ New Orleans, Dept Chem, New Orleans, LA 70148 USA Univ NewOrleans New Orleans LA USA 70148 rleans, LA 70148 USA
Citazione:
B.S. Jursic, "Computing the heat of formation for cubane and tetrahedrane with density functional theory and complete basis set ab initio methods", J MOL ST-TH, 499, 2000, pp. 137-140

Abstract

The evaluation of three commonly used density functional methods for computing heats of formation for tetrahedrane and cubane were performed. Heats of formation were computed from the total energies of these two strained hydrocarbons and building elements (carbon and hydrogen molecule), with the experimental carbon heat of formation given (169.9 kcal/mol). It was demonstrated that the complete basis set ab initio method computes heats of formation that are very close to the experimental, as well as G2 values. Hybrid density functional theory computes almost identical values and it is recommended as method of choice for computing heats of formation, while local spin density approximation generates energies that are few hundred kcal/mol awayfrom the experimental value and should be avoided for these calculations. (C) 2000 Elsevier Science B.V. All rights reserved.

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Documento generato il 28/11/20 alle ore 00:56:37