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Theoretical study of the reaction of Cr + with SCO in gas phase
Author(s) -
Dai GuoLiang,
Fan KangNian
Publication year - 2007
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.21286
Subject(s) - reaction mechanism , chemistry , density functional theory , potential energy , gas phase , activation energy , activation barrier , mechanism (biology) , basis set , computational chemistry , chemical physics , atomic physics , physics , catalysis , quantum mechanics , biochemistry
To elucidate the mechanism of reaction M + + SCO, the reaction of Cr + + SCO has been investigated using density functional theory (DFT) with the popular hybrid functional, B3LYP, in conjunction with 6‐311+G* basis set on both the sextet and quartet potential energy surfaces (PESs). To obtain an accurate evaluation of the activation barrier and reaction energy, the coupled cluster single‐point calculations using the B3LYP structures is performed. The crossing points (CPs) of the different PESs have been localized with the approach suggested by Yoshizawa and colleagues. The involving potential energy curve‐crossing dramatically affects reaction mechanism. The present results show that the reaction mechanism is insertion‐elimination mechanism both along the CS and CO bond activation branches, but the CS bond activation is much more favorable than the CO bond activation in energy. All theoretical results not only support the existing conclusions inferred from early experiment study, but also complement the pathway and mechanism for this reaction. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2007