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DFT investigation of the mechanism of CH 2 CO + O( 3 P) reaction
Author(s) -
Sun Hao,
Tang YiZhen,
Wang ZhanLiang,
Pan XiuMei,
Li ZeSheng,
Wang RongShun
Publication year - 2005
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.20725
Subject(s) - chemistry , transition state , potential energy surface , reaction mechanism , stationary point , quantum chemical , computational chemistry , product (mathematics) , reaction coordinate , atomic physics , physics , ab initio , molecule , catalysis , organic chemistry , mathematical analysis , geometry , mathematics
A detailed theoretical survey of the potential energy surface (PES) for the CH 2 CO + O( 3 P) reaction is carried out at the QCISD(T)/6‐311+G(3 df ,2 p )//B3LYP/6‐311+G( d,p ) level. The geometries, vibrational frequencies, and energies of all stationary points involved in the reaction are calculated at the B3LYP/6‐311+G( d,p ) level. More accurate energy information is provided by single‐point calculations at the QCISD(T)/6‐311+G(3 df ,2 p ) level. Relationships of the reactants, transition states, intermediates, and products are confirmed by the intrinsic reaction coordinate (IRC) calculations. The results suggest that P1(CH 2 +CO 2 ) is the most important product. This study presents highlights of the mechanism of the title reaction. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005