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

作者：Biring Shyamal Kumar; Chaudhury Pinaki^*

来源：Chemical Physics, 2012, 400: 198-206.

DOI：10.1016/j.chemphys.2012.04.006

• Simulated Annealing
• Saddle point
• Reaction path

This paper proposes Simulated Annealing based search to locate critical points in mixed noble gas clusters where Ne and Xe are individually doped in Ar-clusters. Using Lennard-Jones (LJ) atomic interaction we try to explore the search process of transformation through Minimum Energy Path (MEP) from one minimum energy geometry to another via first order saddle point on the potential energy surface of the clusters. Here we compare the results based on diagonalization of the full Hessian all through the search and quasi-gradient only technique to search saddle points and construction of reaction path (RP) for three sizes of doped Ar-clusters, (Ar)(19)Ne/Xe, (Ar)(24)Ne/Xe and (Ar)(29)Ne/Xe.

• 出版日期2012-5-25