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Titolo:
VARIATION OF INTERATOMIC DISTANCES IN ICE-VIII TO 10 GPA
Autore:
BESSON JM; PRUZAN P; KLOTZ S; HAMEL G; SILVI B; NELMES RJ; LOVEDAY JS; WILSON RM; HULL S;
Indirizzi:
UNIV PARIS 06,DEPT HAUTES PRESS,B77,4 PL JUSSIEU F-75252 PARIS FRANCE UNIV PARIS 06,DYNAM INTERACT MOLEC LAB F-75252 PARIS FRANCE UNIV EDINBURGH,DEPT PHYS & ASTRON EDINBURGH EH9 3JZ MIDLOTHIAN SCOTLAND RUTHERFORD APPLETON LAB,ISIS FACIL DIDCOT OX11 0QX OXON ENGLAND
Titolo Testata:
Physical review. B, Condensed matter
fascicolo: 18, volume: 49, anno: 1994,
pagine: 12540 - 12550
SICI:
0163-1829(1994)49:18<12540:VOIDII>2.0.ZU;2-I
Fonte:
ISI
Lingua:
ENG
Soggetto:
HIGH-PRESSURE PHASE; NEUTRON-DIFFRACTION; UNIVERSAL EQUATION; RAMAN; STATE; MOLECULES; WATER; COMPRESSION; TRANSITION; POTENTIALS;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
58
Recensione:
Indirizzi per estratti:
Citazione:
J.M. Besson et al., "VARIATION OF INTERATOMIC DISTANCES IN ICE-VIII TO 10 GPA", Physical review. B, Condensed matter, 49(18), 1994, pp. 12540-12550

Abstract

The pressure dependence of the structural parameters of deuterated ice VIII has been studied by time-of-flight neutron powder diffraction up to 10 GPa. Variations of the a and c parameters of tetragonal ice VIII, as well as those of the internal atomic coordinates of oxygen and deuterium are reported and discussed. Isothermal equations of state for ice VIII between 0 and 300 K are established. A periodic Hartree-Fock calculation performed at the all-electron level is shown to reproduce the equation of state at 0 K and the pressure dependence of the structural parameters, including the unexpectedly small variation of the O-D bond length up to 10 GPa. It also exactly accounts for the decreaseunder pressure of the A1g vibron frequency in ice VIII, which is shown not to be caused by an increase of the covalently bonded O-D distance.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 05/07/20 alle ore 21:30:58