Ajc. Varandas et Pe. Abreu, QUASI-AB INITIO DYNAMICS - A TEST TRAJECTORY STUDY OF THE H-2 REACTION USING ENERGIES AND GRADIENTS BASED ON SCALING OF THE EXTERNAL CORRELATION(H), Chemical physics letters, 293(3-4), 1998, pp. 261-269
We have carried out a test dynamics study of the prototype H + H-2 exc
hange reaction by running quasi-classical trajectories 'on-the-fly' us
ing ab initio correlated energies which have been previously corrected
semiempirically by the double many-body expansion plus scaling of the
external correlation method to account for size-limitations of the on
e-electron basis set and configuration interaction expansion. The meth
od is general and gives results in agreement with conventional traject
ory calculations carried out on the accurate double many-body expansio
n potential energy surface for H,. (C) 1998 Elsevier Science B.V. All
rights reserved.