MRCI investigation of different isomers of Ni2O2H2(+).

Abstract

The geometrical and electronic structures of different isomers of Ni(2)O(2)H(2)(+) are investigated by multireference configuration interaction (MRCI) calculations using natural atomic orbital basis sets. The lowest-lying isomer, Ni(2)(OH)(2)(+), has a rhombic shape with two OH groups bridging the Ni atoms. The next isomer in energetic order with a relative… (More)
DOI: 10.1039/c0cp01170c

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