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Titolo:
Electronic structure calculation of the structures and energies of the three pure polymorphic forms of crystalline HMX
Autore:
Lewis, JP; Sewell, TD; Evans, RB; Voth, GA;
Indirizzi:
Univ Utah, Henry Eyring Ctr Theoret Chem, Salt Lake City, UT 84112 USA Univ Utah Salt Lake City UT USA 84112 Chem, Salt Lake City, UT 84112 USA Univ Utah, Dept Chem, Salt Lake City, UT 84112 USA Univ Utah Salt Lake City UT USA 84112 Chem, Salt Lake City, UT 84112 USA Univ Calif Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA UnivCalif Los Alamos Natl Lab Los Alamos NM USA 87545 amos, NM 87545 USA
Titolo Testata:
JOURNAL OF PHYSICAL CHEMISTRY B
fascicolo: 5, volume: 104, anno: 2000,
pagine: 1009 - 1013
SICI:
1520-6106(20000210)104:5<1009:ESCOTS>2.0.ZU;2-9
Fonte:
ISI
Lingua:
ENG
Soggetto:
N-N BOND; BRILLOUIN-ZONE; SPECIAL POINTS; AB-INITIO; PSEUDOPOTENTIALS; SYSTEMS;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
26
Recensione:
Indirizzi per estratti:
Indirizzo: Lewis, JP Univ Utah, Henry Eyring Ctr Theoret Chem, 315 S 1400 E RM Dock, Salt Lake City, UT 84112 USA Univ Utah 315 S 1400 E RM Dock Salt Lake City UT USA 84112 2 USA
Citazione:
J.P. Lewis et al., "Electronic structure calculation of the structures and energies of the three pure polymorphic forms of crystalline HMX", J PHYS CH B, 104(5), 2000, pp. 1009-1013

Abstract

The molecular structures and energetic stabilities of the three pure polymorphic forms of crystalline HMX were calculated using a first-principles electronic-structure method. The computations were performed using the local density approximation in conjunction with localized "fireball" orbitals anda minimal basis set. Optimized cell parameters and molecular geometries were obtained, subject only to preservation of the experimental lattice angles and relative lattice lengths. The latter constraint was removed in some calculations for beta-HMX. Within these constraints, the comparison between theory and experiment is found to be good. The structures, relative energies of the polymorphs, and bulk moduli are in general agreement with the available experimental data.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 14/07/20 alle ore 19:26:48