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Titolo:
DENSITY-FUNCTIONAL CALCULATIONS ON THE HEATS OF FORMATION OF CYCLIC HYDROCARBONS
Autore:
BALL DW;
Indirizzi:
CLEVELAND STATE UNIV,DEPT CHEM CLEVELAND OH 44115
Titolo Testata:
Journal of molecular structure. Theochem
fascicolo: 1-2, volume: 417, anno: 1997,
pagine: 107 - 115
SICI:
0166-1280(1997)417:1-2<107:DCOTHO>2.0.ZU;2-6
Fonte:
ISI
Lingua:
ENG
Soggetto:
MOLECULAR-ENERGIES; ELECTRON-GAS; BASIS-SETS; THERMOCHEMISTRY; APPROXIMATION; TETRAHEDRANE; ACCURATE; EXCHANGE; HYDROGEN;
Keywords:
CYCLIC HYDROCARBONS; DENSITY FUNCTIONAL CALCULATIONS; HEATS OF FORMATION;
Tipo documento:
Article
Natura:
Periodico
Citazioni:
27
Recensione:
Indirizzi per estratti:
Citazione:
D.W. Ball, "DENSITY-FUNCTIONAL CALCULATIONS ON THE HEATS OF FORMATION OF CYCLIC HYDROCARBONS", Journal of molecular structure. Theochem, 417(1-2), 1997, pp. 107-115

Abstract

As part of an ongoing evaluation of the application of recent functionals to chemical systems, the heats of formation of the four smallest cyclic hydrocarbons were calculated. There was some variation in the calculated heats of formation, with some combinations of exchange and correlation functionals predicting a Delta(f)H values closer to experiment than others. In addition, one set of exchange and correlation functionals yielded a Delta(f)H values consistently higher than those of the other functionals. However, the calculated frequencies were close to the experimental values for the normal modes of vibration. (C) 1997 Elsevier Science B.V.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 28/11/20 alle ore 00:41:59