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

摘要

We present a study of transition state optimization with the divide-and-conquer (DC) density functional theory (DFT) method, using the addition of HF to trans-2-butene as an example. We preysent relative energies and geometries for each state in the reaction. We show that the DC method gives results that agree well with those obtained by conventional Kohn-Sham DFT methods, using the same exchange-correlation functional and basis set. (C) 1996 American Institute of Physics. [References: 36]