Mixing of electronic states in molybdenum complexes involved in nitrogen activation
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Stranger, Robert; Yates, Brian F
Description
The mechanism for nitrogen activation by molybdenum complexes is a complicated one, involving as it does the coupling of a quartet molybdenum reactant with a singlet nitrogen molecule, passing via a series of quartet and doublet encounter complexes to a triplet intermediate, with the subsequent spin crossing to the singlet surface which then leads via a singlet transition state to the final pair of singlet products. We have investigated in detail a variety of levels of theory to describe the...[Show more]
Collections | ANU Research Publications |
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Date published: | 2006 |
Type: | Journal article |
URI: | http://hdl.handle.net/1885/23063 |
Source: | Chemical Physics |
DOI: | 10.1016/j.chemphys.2006.01.013 |
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