Abstract
We consider in the present paper the quantum-mechanical effects on the equilibrium and dynamical behavior of low-temperature rare-gas clusters. Using a combination of ground-state and finite-temperature Monte Carlo methods, we examine the properties of small (2–7 particles) neon clusters. We find that the magnitude of the equilibrium quantum-mechanical effects in these systems is significant. The present studies also suggest that the low-temperature dynamics of these rare-gas systems is appreciably nonclassical.
Highlights
IntroductionStudiesof the equilibrium and dynamical propertiesof clustersconstitute a significant and increasinglyactive area of current research.Interesting becauseof their rich and varied phenomenology,clustersarealsoof substantialpractical importance.They are intimately involved, for example,in such important processesas nucleation, thin-film growth, andcatalysis.Beyondtheir intrinsic merit, ,clusters alsoserveasconvenientprototype systemsin the analysisof other, more complex condensedphaseand interfacial problems.Both conceptuallyand practically, clustersbridge the gapbetweenfinite and bulk systems.Cluster investigations provide an important common ground for few- and many-bodytechniquesand serveto clarify the transition betweenfinite and extendedsystembehavior.As reviewed in detail elsewhere,’a variety of experimental techniquescan and havebeenutilized in cluster investigations.This rich experimentalbaseprovidesthe necessary foundation for the sustaineddevelopmentof this topic.From an applications viewpoint, cluster systems are convenienttestbedsfor the developmentof numerical methods.In smaller clustersthe microscopicforce laws are typically better characterizedthan the correspondingforce laws for generalbulk systems.Comparisonsof theoreticalpredictions and experimentaldatain suchsystemsarethus, in principle, lesscloudedby uncertaintiesin the fundamentalinteractions than would generally be the case.the intermediatescaleof clusterspermits a variety of theoretical techniquesto bebrought to bearon a common problemthus facilitating the testing and developmentof what arehopefully more generallyuseful methods.The basictheoretical tools availablefor the study of the equilibrium and dynamical propertiesof clusterswere,until recently, classicalin nature
We considerin the presentpaperthe quantum-mechanicaleffectson the equilibrium and dynamical behavior of low-temperaturerare-gasclusters.Using a combination of ground-state and finite-temperatureMonte Carlo methods,we examinethe propertiesof small (2-7 particles) neonclusters.We find that the magnitudeof the equilibrium quantum-mechanical effectsin thesesystemsis significant
The above suggestions concerning the anharmonic, quantum-mechanical nature of the neon clusters are confirmed by direct diffusion Monte Carlo calculations
Summary
Studiesof the equilibrium and dynamical propertiesof clustersconstitute a significant and increasinglyactive area of current research.Interesting becauseof their rich and varied phenomenology,clustersarealsoof substantialpractical importance.They are intimately involved, for example,in such important processesas nucleation, thin-film growth, andcatalysis.Beyondtheir intrinsic merit, ,clusters alsoserveasconvenientprototype systemsin the analysisof other, more complex condensedphaseand interfacial problems.Both conceptuallyand practically, clustersbridge the gapbetweenfinite and bulk systems.Cluster investigations provide an important common ground for few- and many-bodytechniquesand serveto clarify the transition betweenfinite and extendedsystembehavior.As reviewed in detail elsewhere,’a variety of experimental techniquescan and havebeenutilized in cluster investigations.This rich experimentalbaseprovidesthe necessary foundation for the sustaineddevelopmentof this topic.From an applications viewpoint, cluster systems are convenienttestbedsfor the developmentof numerical methods.In smaller clustersthe microscopicforce laws are typically better characterizedthan the correspondingforce laws for generalbulk systems.Comparisonsof theoreticalpredictions and experimentaldatain suchsystemsarethus, in principle, lesscloudedby uncertaintiesin the fundamentalinteractions than would generally be the case.the intermediatescaleof clusterspermits a variety of theoretical techniquesto bebrought to bearon a common problemthus facilitating the testing and developmentof what arehopefully more generallyuseful methods.The basictheoretical tools availablefor the study of the equilibrium and dynamical propertiesof clusterswere,until recently, classicalin nature. Studiesof the equilibrium and dynamical propertiesof clustersconstitute a significant and increasinglyactive area of current research.Interesting becauseof their rich and varied phenomenology,clustersarealsoof substantialpractical importance.They are intimately involved, for example,in such important processesas nucleation, thin-film growth, andcatalysis.Beyondtheir intrinsic merit, ,clusters alsoserveasconvenientprototype systemsin the analysisof other, more complex condensedphaseand interfacial problems.Both conceptuallyand practically, clustersbridge the gapbetweenfinite and bulk systems.Cluster investigations provide an important common ground for few- and many-bodytechniquesand serveto clarify the transition betweenfinite and extendedsystembehavior. Monte Carlo and moleculardynamicsmethodshavebeenusedto probethe equilibrium and dynamical propertiesof such systems.Beyond the assumption of classicalbehavior, such methodsare free of further ‘) Present address: Theoretische Chemie, PhysikaIish-ChemischesInstitut, Im Neuenheimer Feld 253, D-6900 Heidelberg, Germany. A number of applicationsof thesemethodsto cluster problemshavebeenreported.Such applications have included numerical path-integral techniques; variational,’ diffusion, and Green’s-function Monte Carlo methods;6and basisset methods.’
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