Circumstellar Calcium Chemistry
High-level ab initio calculations are used to explore several aspects of calcium chemistry of direct relevance to formation and reaction of calcium-containing molecules in circumstellar envelopes. Counterpoise-corrected G2 and G2(MP2) calculations have been used to determine the bond dissociation energies (BDEs) of Ca+/NC2n+1H complexes (n = 0, 1, 2); these complexes, and CaNC7H+, are also assessed through counterpoise-corrected MP2(thaw)/6-3.11 + G(3df,2p) calculations. The relative energies...[Show more]
|Collections||ANU Research Publications|
|Source:||Australian Journal of Chemistry|
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