TITLE

The C--H activation reaction of methane for all transition metal atoms from the three transition

AUTHOR(S)
Wittborn, A.M. Christina; Costas, Miquel; Blomberg, Margaret R.A.; Siegbahn, Per E.M.
PUB. DATE
September 1997
SOURCE
Journal of Chemical Physics;9/15/1997, Vol. 107 Issue 11, p4318
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Studies the important model reaction where the carbon-hydrogen bond of methane is activated by transition metal atoms. Use of parametrized density functional and ab initio based methods; Investigation of all atoms from the three transition rows; Effects obtained using two different simple schemes.
ACCESSION #
4299002

 

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