%0 Generic
%9 Doctoral Dissertation
%A Choi, Tae Hoon
%D 2010
%F pittir:6410
%K Analytical gradients; OEPM (one electron polarization model); OEPM-DVR; potential energy surface; SCC-DFTB; water cluster
%T STUDIES OF POTENTIAL ENERGY SURFACESOF NEUTRAL, PROTONATED, NEGATIVELYCHARGED WATER CLUSTERS.
%U http://d-scholarship-dev.library.pitt.edu/6410/
%X Analytical gradients of the OEPM-GTO (one electron polarizable model - Gaussian-typeorbital) and OEPM-DVR (discrete variable representation) methods have been implemented,and used in combination with the basin-hopping Monte Carlo, doubly-nudged elastic bandand eigenvector-following methods to characterize small (H2O)−n clusters. The self-consistentchargedensity-functional tight-binding (SCC-DFTB) electronic structure method has beenused in conjunction with the basin hopping Monte Carlo method to optimize low-lyingminima of (H2O)8, H+(H2O)21, and H+(H2O)22. In addition, parallel-tempering Monte Carlosimulations were used to characterize the finite temperature behavior of the (H2O)8 cluster.