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Titolo:
ON THE DELTA-H-F VALUES OF TETRAHEDRANE AND CUBANE - DENSITY-FUNCTIONAL THEORY CALCULATIONS
Autore:
BALL DW;
Indirizzi:
CLEVELAND STATE UNIV,DEPT CHEM CLEVELAND OH 44115
Titolo Testata:
Journal of molecular structure. Theochem
fascicolo: 2-3, volume: 364, anno: 1996,
pagine: 183 - 188
SICI:
0166-1280(1996)364:2-3<183:OTDVOT>2.0.ZU;2-6
Fonte:
ISI
Lingua:
ENG
Soggetto:
MEDIUM-SIZED HYDROCARBONS; CORRELATION ENERGIES; ABINITIO HEATS; GROUND-STATES; APPROXIMATIONS; MOLECULES; EXCHANGE;
Keywords:
CUBANE; DENSITY FUNCTIONAL THEORY; TETRAHEDRANE;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
30
Recensione:
Indirizzi per estratti:
Citazione:
D.W. Ball, "ON THE DELTA-H-F VALUES OF TETRAHEDRANE AND CUBANE - DENSITY-FUNCTIONAL THEORY CALCULATIONS", Journal of molecular structure. Theochem, 364(2-3), 1996, pp. 183-188

Abstract

The optimized minimum-energy geometries of tetrahedrane (C4H4) and cubane (C8H8) were determined using several combinations of exchange andcorrelation functionals. Their heats of formation were calculated using homodesmic reactions and known heats of formations of other compounds in the reactions. With a single exception, all of the combined functionals did a poor job of predicting the Delta H-f of both tetrahedrane and cubane relative to experiment (available for cubane only) and previously-published ab initio results.

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Documento generato il 27/11/20 alle ore 22:01:31