Premium
Ab initio study on the reaction of Sc + + CH 4 → Sc + (SINGLE BOND)CH 2 + H 2
Author(s) -
Ye Song,
Shi Nanhua,
Huang Jianhua,
Dai Shushan
Publication year - 1997
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/(sici)1097-461x(1997)62:1<23::aid-qua3>3.0.co;2-5
Subject(s) - singlet state , ab initio , chemistry , excited state , ground state , insertion reaction , ab initio quantum chemistry methods , triplet state , potential energy surface , reactivity (psychology) , methane , computational chemistry , atomic physics , molecule , physics , catalysis , medicine , biochemistry , alternative medicine , organic chemistry , pathology
An ab initio study on the reaction of the ground state ( 3 D ) and the excited state ( 1 D ) of Sc + with methane was performed. Reaction channels on the singlet and triplet potential surface (PES) and the reaction mechanism are examined and discussed. Three regions of the potential surface was studied: the molecular complex, the C(SINGLE BOND)H insertion products, and the transition states for the reaction. Comparisons between singlet and triplet PESs show that the excited state ( 1 D ) of Sc + has more reactivity with methane than does the ground state ( 3 D ) due to the spin quantum number conservation with the more stable insertion intermediate. © 1997 John Wiley & Sons, Inc.