EXPERIMENT VERSUS MOLECULAR-DYNAMICS SIMULATION - SPECTROSCOPY OF BA-(AR)N CLUSTERS

被引：72

作者：

VISTICOT, JP

DEPUJO, P

MESTDAGH, JM

LALLEMENT, A

BERLANDE, J

SUBLEMONTIER, O

MEYNADIER, P

CUVELLIER, J

机构：

[1] Service des Photons, Atomes et Molécules, CEA, C.E. Saclay

来源：

JOURNAL OF CHEMICAL PHYSICS | 1994年 / 100卷 / 01期

关键词：

D O I：

10.1063/1.466986

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：

This work presents a quantitative comparison between experiment and molecular dynamics simulations for the excitation spectra of large van der Waals clusters. The emission and excitation spectra of mixed Ba(Ar)n clusters have been obtained for average cluster sizes ranging between 300 and 4000. The simulation is performed by using classical dynamics and pairwise additive potentials for two cases corresponding to the barium atom at the surface or inside the argon cluster. A very good agreement with the experiment is found when the barium atom is at the surface.

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页码：158 / 164

页数：7

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