COLLECTIVE EXCITATIONS IN LIQUID METHANOL - A COMPARISON OF MOLECULAR, LATTICE-DYNAMICS, AND NEUTRON-SCATTERING RESULTS

被引：46

作者：

ALONSO, J

BERMEJO, FJ

GARCIAHERNANDEZ, M

MARTINEZ, JL

HOWELLS, WS

CRIADO, A

机构：

[1] INST ESTRUCTURA MAT,E-28006 MADRID,SPAIN

[2] INST MAX VON LAUE PAUL LANGEVIN,F-38042 GRENOBLE,FRANCE

[3] UNIV SEVILLA,DEPT FIS MAT CONDENSADA,E-4080 SEVILLE,SPAIN

来源：

JOURNAL OF CHEMICAL PHYSICS | 1992年 / 96卷 / 10期

关键词：

D O I：

10.1063/1.462370

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The collective dynamics of liquid methanol-d4 is studied by means of molecular-dynamics simulation. The model potential is validated by means of lattice energy calculations and shows a very good agreement with the experimentally obtained crystal structure. Center-of-mass density and momentum fluctuations are investigated in the (Q,omega) region which is also accessible to inelastic neutron-scattering (INS) techniques. A simple viscoelastic model previously used for the analysis of INS data is tested against the dynamic structure factor computed from the simulation. A direct comparison with the INS results themselves is also made and qualitative agreement is found. Also, a tentative assignment of the peaks appearing in the current-current correlations is made on the basis of lattice-dynamics calculations for the polycrystalline low-temperature alpha-phase.

引用

页码：7696 / 7709

页数：14

共 42 条

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