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Titolo:
A MOLECULAR-DYNAMICS STUDY OF TRANSLATION-ROTATION COUPLING IN THE NACN PLASTIC CRYSTAL
Autore:
CHELLI R; CARDINI G; CALIFANO S;
Indirizzi:
UNIV FLORENCE,DIPARTIMENTO CHIM,LAB SPETTROSCOPIA MOL,VIA GINO CAPPONI 9 I-50121 FLORENCE ITALY UNIV FLORENCE,DIPARTIMENTO CHIM,LAB SPETTROSCOPIA MOL I-50121 FLORENCE ITALY EUROPEAN LAB NONLINEAR SPECT I-50125 FLORENCE ITALY
Titolo Testata:
The Journal of chemical physics
fascicolo: 19, volume: 107, anno: 1997,
pagine: 8041 - 8050
SICI:
0021-9606(1997)107:19<8041:AMSOTC>2.0.ZU;2-N
Fonte:
ISI
Lingua:
ENG
Soggetto:
ANOMALOUS THERMOELASTIC BEHAVIOR; POTASSIUM CYANIDE; ALKALI CYANIDES; COMPUTER-SIMULATION; NEUTRON-SCATTERING; PHASE-TRANSITIONS; SODIUM CYANIDE; REORIENTATIONS; SYSTEMS; KCN;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
47
Recensione:
Indirizzi per estratti:
Citazione:
R. Chelli et al., "A MOLECULAR-DYNAMICS STUDY OF TRANSLATION-ROTATION COUPLING IN THE NACN PLASTIC CRYSTAL", The Journal of chemical physics, 107(19), 1997, pp. 8041-8050

Abstract

The plastic phase of crystalline NaCN has been studied by molecular dynamics simulation. A good agreement with available experimental data has been obtained. A detailed analysis of the translation-rotation coupling has been performed in terms of collective and single-particle motion. Using site symmetry coordinates of the anion and of the surrounding cation cage, we have obtained a picture of the rotational motion of the anions in terms of a cage-aided mechanism. (C) 1997 American Institute of Physics.

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Documento generato il 21/09/20 alle ore 06:33:16