ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The reaction pathways of the interaction of the methane molecule with the cadmium atom in the ground state (1S) and the two lowest excited states (3P, 1P) 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 HCdCH3 intermediate molecule and the CdH and CdCH3 products involved in the reaction were also determined, as well as the dissociation pathway of HCdCH3 towards the CdH + CH3 and H + CdCH3 products. We found that the HCdCH3 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 + CH3 products and with 99.8 kcal/mol to get the H + CdCH3 products. © 1993 John Wiley & Sons, Inc.
Additional Material:
5 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560480853
