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Many-body potentials and dynamics based on diatomics-in-molecules: Vibrational frequency shifts in ArnHF (n 112,62) clusters
 

Summary: Many-body potentials and dynamics based on diatomics-in-molecules:
Vibrational frequency shifts in ArnHF (n 1­12,62) clusters
B. L. Grigorenko and A. V. Nemukhin
Department of Chemistry, Moscow State University, Moscow, 119899, Russian Federation
V. A. Apkarian
Department of Chemistry, University of California, Irvine, California 92717
Received 26 May 1995; accepted 5 January 1996
The conjecture that limited basis diatomics-in-molecules type potentials may serve as an accurate
representation of many-body interactions is explored through molecular dynamics simulations of
ArnHF n 1­12,62 . The important ingredient in the constructed potentials is the inclusion of ionic
configurations of HF. Once the admixture between ionic and covalent configurations is calibrated by
reference to an ab initio surface of the ArHF dimer, a single three-body potential energy surface is
defined, and used in subsequent simulations of larger clusters. The vibrational frequencies of HF,
which are computed from velocity­velocity autocorrelation functions, quantitatively reproduce the
cluster size dependent redshifts. © 1996 American Institute of Physics. S0021-9606 96 01814-6
I. INTRODUCTION
Simulations represent indispensable tools for exploring
energetics and dynamics in condensed media, systems in
which many-body interactions dominate. Perhaps the most
compelling justification for the significant body of work on

  

Source: Apkarian, V. Ara - Department of Chemistry, University of California, Irvine

 

Collections: Chemistry