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The IRC method in chemical reactions: Reaction ergodography for the addition of LiH to acetylene
Author(s) -
Zhao ChengDa,
Chen Bin,
Huang JingAn
Publication year - 1989
Publication title -
acta chimica sinica english edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 0256-7660
DOI - 10.1002/cjoc.19890070205
Subject(s) - chemistry , acetylene , transition state , singlet state , computational chemistry , ab initio , basis set , molecular orbital , ground state , potential energy surface , molecule , density functional theory , atomic physics , excited state , organic chemistry , catalysis , physics
The ab initio calculation have been performed on the addition of LiH to acetylene at RHF/3‐21G basis set. The geometries and energies of the isolated reactant, molecular complex, transition state and product have been determined on the singlet potential energy surface of the ground state. Our results indicate that there is a meta stable molecular complex near the isolated reactant in the reaction pathway. The process from isolated reactant to molecular complex is a non‐bonding‐exchanging reaction process, and the process from molecular complex to product is the rate‐controlling step of the reaction. We also estimate the activated entropy and the frequency factor of the rate‐controlling step by using the RRKM theory. The FMO analysis for the transition state reveals the HOMO of transition state to be formed from both HOMO‐LUMO and HOMO‐HOMO interactions.