Ab initio SOFA quantum dynamics for chemical reaction

This Letter presents a sequential one-dimensional fitting approach (SOFA) t o generate potential energies from a given set of ab initio data for tetraa tomic systems. The SOFA approach allows one to carry out quantum dynamics c alculation directly from pre-calculated ab initio energy points. Thus one c ould bypass the tedious and often intractable process of fitting global mul ti-dimensional potential energy surfaces (PES) which is a major bottleneck in computational quantum dynamics. The method of SOFA dynamics and its nume rical application to the benchmark H-2 + OH reaction in five mathematical d imensions are presented in this Letter. (C) 1999 Elsevier Science B.V. All rights reserved.