Browsing Science (Faculty of) by Subject "Multireference Configuration Interaction (MRCI)"
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The Electronic Structures of Cobalt-containing Diatomic Molecules
(University of Waterloo, 2016-09-28)Theoretical investigations of the electronic structures of several metal-containing diatomic species (i.e., Co2+, Co+•RG (RG=He, Ar, Kr), Au+Ar, and Ag+Ar) have been conducted. In this study, two categories of methods have ...