Y. Abashkin et al., TRANSITION-STATES AND ENERGY BARRIERS FROM DENSITY-FUNCTIONAL STUDIES- REPRESENTATIVE ISOMERIZATION-REACTIONS, International journal of quantum chemistry, 52(4), 1994, pp. 695-704
Three representative isomerization reactions (HNC --> HCN, CH3NC --> C
H3CN, and N2H2 trans --> cis and sin) have been studied using both the
LCGTO-LSD and LCGTO-NLSD density functional methods and employing a n
ew 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 co
mputations and available experimental data. (C) 1994 John Wiley & Sons
, Inc.