Electronic Structure of ScLi, TiLi, VLi, CrLi, and CuLi and their Positive Ions
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Publisher:Ohio State University
The electronic structures of several transition metal lithides and their positive ions have been studied at the MCSCF, MCSCF+1+2, and ACPF levels of theory. For the neutrals, the bond energy increases as one goes from ScLi, to CuLi, whereas, for the positive ions, it decreases along this series. We will discuss this trend as well as the bond lengths and vibrational frequencies for the ground and low-lying excited electronic states.
Author Institution: Michigan State University, East Lansing, MI 48824-1322
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