TRANSITION-STATE OPTIMIZATION USING THE DIVIDE-AND-CONQUER METHOD - REACTION OF TRANS-2-BUTENE WITH HF

We present a study of transition state optimization with the divide-an d-conquer (DC) density functional theory (DFT) method, using the addit ion of HF to trans-2-butene as an example. We preysent relative energi es and geometries for each state in the reaction. We show that the DC method gives results that agree well with those obtained by convention al Kohn-Sham DFT methods, using the same exchange-correlation function al and basis set. (C) 1996 American Institute of Physics.