Has MgCCCN been detected within the envelope of IRC+10216?
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]
|Collections||ANU Research Publications|
|Source:||Monthly Notices of the Royal Astronomical Society|
Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.