Hybrid procedure of the ab initio molecular orbital (MO) method and the Monte Carlo samplings; application to cluster B +(H 2O)

Abstract

The hybrid procedure of the ab initio molecular orbital (MO) method and the Monte Carlo (MC) samplings which we have developed recently is applied to one to one complex of boron cation and water molecule B +(H 2O). In the present ab initio MO-MC samplings, no analytical potential function is assumed, and the ab initio MO method is directly used for energy calculation at each step. As the result of using the new method, the many body interaction is explicitly taken into the assumption, and the chemical reaction involving the rearrangement of arbitrary atoms can be easily treated. In the case of cluster B +(H 2O), no intracluster reaction takes place, but structure under the thermal equilibrium is slightly broken from the optimised geometry. The deformation of structure is attributed to the entropy effect, and it is also considered a symptom of the insertion reaction B +(H 2O) → HBOH +.