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Has MgCCCN been detected within the envelope of IRC+10216?

Petrie, Simon; Kagi, Eriko; Kawaguchi, Kentarou

Description

We report the results of quantum chemical calculations, variously using the B3-LYP, MP3, CCSD and CCSD(T) levels of theory in conjunction with double-zeta, triple-zeta and augmented basis sets, on the structures and energies of MgC3N isomers. The global minimum on the [MgC3N] potential energy surface is linear MgCCCN (2∑), with all other feasible isomers lying at least 80 kJ mol-1 higher in energy. When the optimized geometries obtained are adjusted appropriately (as judged according to the...[Show more]

CollectionsANU Research Publications
Date published: 2003
Type: Journal article
URI: http://hdl.handle.net/1885/76470
Source: Monthly Notices of the Royal Astronomical Society
DOI: 10.1046/j.1365-8711.2003.06655.x

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