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http://dx.doi.org/10.5012/jkcs.2009.53.3.272

Theoretical Study of the Structures and Binding Energies of Ca+-(CO)n and Ca+-(CO2)n (n=1,2)  

Park, Gil-Soon (Department of Chemical Education, Chungbuk National University)
Sung, Eun-Mo (Department of Chemical Education, Chungbuk National University)
Publication Information
Journal of the Korean Chemical Society / v.53, no.3, 2009 , pp. 272-278 More about this Journal
Abstract
The optimized structures and vibrational frequencies for $Ca^+-(CO)_n$ and $Ca^+-(CO_2)_n$ (n=1,2) complexes were calculated with MP2 and B3LYP methods employing 6-311++G(2d,p) basis sets. Also the binding energies were investigated for all complexes to compare the stabilities. For $Ca^+-(CO)_n$ C-bonded complexes are more stable than O-bonded complexes. Two stable conformations, linear and $C_{2v}$ form, are possible for $Ca^+-(CO)_2$ complexes and the $C_{2v}$ form is more stable than the linear form. $Ca^+-(CO_2)_2$ also has two possible conformations and linear form has slightly lower energy than $C_{2v}$ form.
Keywords
$Ca^{+}$complex with CO and $CO_{2}$; $Ca^{+}$-(CO)n binding energy; $Ca^{+}$-$(CO_{2})_{n}$ binding energy;
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