Physical Inorganic Chemistry
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ChemInform Abstract: Calculated Structures of MO22+, MN2, and MP2 (M: Mo, W).
First published: 24 June 2010
Abstract
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ChemInform Abstract
Ab initio calculations on the title compounds using quasirelativistic effective core potentials and MP2, B3LYP, CCSD(T), and CASPT2 methods confirm the autonomous existence of free MoO2+2 and WO2+2 groups. Several local minima on the potential energy surfaces of MN2 and MP2 (M: Mo, W) are found.
