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Transition states and energy barriers from density functional studies: Representative isomerization reactions
Author(s) -
Abashkin Yury,
Russo Nino,
Toscano Marirosa
Publication year - 1994
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560520403
Subject(s) - isomerization , density functional theory , chemistry , computation , transition state , computational chemistry , basis (linear algebra) , state (computer science) , reliability (semiconductor) , statistical physics , thermodynamics , physics , algorithm , computer science , catalysis , mathematics , organic chemistry , power (physics) , geometry
Three representative isomerization reactions (HNC → HCN, CH 3 NC → CH 3 CN, and N 2 H 2 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.