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Theoretical study of the reactions of the 1 Σ + ground state of MS + (M = Sc, Y, and La) with oxygen‐transfer reagent MS + + CO → ScO + + CS in the gas phase
Author(s) -
Xie XiaoGuang,
Ye Song,
Shi NanHua,
Zhou YongMing,
Cao Huai
Publication year - 2003
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.10514
Subject(s) - chemistry , reagent , ground state , atomic physics , physics
The reaction mechanisms of the 1 Σ + ground state of MS + (M = Sc, Y, and La) with oxygen‐transfer reagent MS + + CO → MO + + CS in the gas phase has been proposed and investigated by ab initio methods with the 6‐31G* basis set for nonmetal atoms and the effective core potentials of Lanl2dz for the metal atoms. A carbon migration from oxygen atom to sulfur atom via a four‐center transition state is involved on the reaction potential surface. The activation energies of the reactions are 34.0, 24.1, and 36.7 kcal/mol relative to their corresponding reactants and the reaction heats are 15.7, 18.6, and 18.0 kcal/mol (respectively, for M = Sc, Y, and La) at the MP4 (SDTQ)/6‐31G*//MP2/6‐31G* level plus zero‐point energy, which indicates that the cationic yttrium sulfide is more favorable for this type of reaction. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2003