Transition states and energy barriers from density functional studies: Representative isomerization reactions

International Journal of Quantum Chemistry - Tập 52 Số 4 - Trang 695-704 - 1994
Yury Abashkin1,2, Nino Russo1, Marirosa Toscano1
1Dipartimento di Chimica, Universitá della Calabria, I-87030 Arcavacata di Rende (CS), Italy
2Research Center for Surface and Vacuum Investigation (VNICPV), 2, Andreevskaja nab., 117334, Moscow, Russia

Tóm tắt

Abstract

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. Results are in good agreement with previous accurate first‐principle computations and available experimental data. © John Wiley & Sons, Inc.

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