TRANSITION-STATES AND ENERGY BARRIERS FROM DENSITY-FUNCTIONAL STUDIES - REPRESENTATIVE ISOMERIZATION-REACTIONS

Three representative isomerization reactions (HNC --> HCN, CH3NC --> CH3CN, and N2H2 trans --> cis and sin) have been studied using both the LCGTO-LSD and LCGTO-NLSD density functional methods and employing a new algorithm for the search and the refinement of the transition-state structures. The inclusion of the nonlocal corrections and the use of large basis sets improve the reliability of the energetic parameters. Resuls are in good agreement with previous accurate first-principle computations and available experimental data. (C) 1994 John Wiley & Sons, Inc.