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Structures and thermochemistry of calcium-containing molecules

Haworth, Naomi; Sullivan, Michael; Wilson, Angela; Martin, Jan; Radom, Leo


A variety of theoretical procedures, including the high-level ab initio methods G3, G3[CC](dir,full), and W2C//ACQ, have been used to predict the structures and heats of formation of several small calcium-containing molecules (CaH, CaH2, CaO, CaOH, Ca(OH)2, CaF, CaF2, CaS, CaCl, and CaCl2). B3-LYP and CCSD(T) with both the (aug-)cc-pWCVQZ and (aug-)cc-pWCVQ+dZ basis sets are found to give molecular geometries that agree well with the experimental results. The CCSD(T)(riv)/(aug-)cc-pWCVQ+dZ...[Show more]

CollectionsANU Research Publications
Date published: 2005
Type: Journal article
Source: Journal of Physical Chemistry A
DOI: 10.1021/jp052889h


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