Article ID Journal Published Year Pages File Type
5374307 Chemical Physics 2012 9 Pages PDF
Abstract
► Estimation of critical points in Noble-gas clusters. ► Evaluation of first order saddle point or transition states. ► Construction of reaction path for structural change in clusters. ► Use of Monte-Carlo Simulated Annealing to study structural changes.
Keywords
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
A comparative study on full diagonalization of Hessian matrix and Gradient-only technique to trace out reaction path in doped noble gas clusters using stochastic optimization
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