Circumstellar Calcium Chemistry
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Description
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 |
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Date published: | 2004 |
Type: | Journal article |
URI: | http://hdl.handle.net/1885/87276 |
Source: | Australian Journal of Chemistry |
DOI: | 10.1071/CH03173 |
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