✦ LIBER ✦

Carbon monoxide binding and catalysis by unusual valence states of copper: CAS SCF calculations on the 2Π state of CuCO

✍ Scribed by K. Broomfield; R.M. Lambert

Publisher: Elsevier Science
Year: 1987
Tongue: English
Weight: 414 KB
Volume: 139
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(87)80554-7

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✦ Synopsis

CAS SCF calculations have been carried out on the 'TI state of the linear molecule CuCO. The caiculated binding energy was 124.7 kJ mol-' with respect to dissociation to Cu('P) +CO( IX+). Extensive delocahsation of the active x electrons and the So electrons was observed as a result of correlation. The results suggest a rationalisation for the strongly enhanced methanol synthesis activity of a novel class of Cu-containing catalysts.