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Theoretical study of the reaction of Cd( 1 S, 3 P, 1 P) with the methane molecule
Author(s) -
Castillo S.,
Ramírezsolís A.,
Poulain E.
Publication year - 1993
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.560480853
Subject(s) - chemistry , dissociation (chemistry) , molecule , excited state , ground state , multireference configuration interaction , methane , atom (system on chip) , computational chemistry , photochemistry , configuration interaction , atomic physics , organic chemistry , physics , computer science , embedded system
The reaction pathways of the interaction of the methane molecule with the cadmium atom in the ground state ( 1 S) and the two lowest excited states ( 3 P, 1 P) were determined using Hartree–Fock followed by multireference configuration interaction plus second‐order multireference Möller–Plesset calculations. No spontaneous activation of the methane molecule was observed by these electronic states of the cadmium atom due to the existence of activation barriers of 107.2, 27, and 17.3 kcal/mol, respectively. The geometry and electronic structure of the HCdCH 3 intermediate molecule and the CdH and CdCH 3 products involved in the reaction were also determined, as well as the dissociation pathway of HCdCH 3 towards the CdH + CH 3 and H + CdCH 3 products. We found that the HCdCH 3 intermediate reaches the final products without any barriers and also that the initial reactants in the ground state need to be provided with 88.5 kcal/mol to obtain the CdH + CH 3 products and with 99.8 kcal/mol to get the H + CdCH 3 products. © 1993 John Wiley & Sons, Inc.