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KMID : 1059520090530030272
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Journal of the Korean Chemical Society
2009 Volume.53 No. 3 p.272 ~ p.278
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Theoretical Study of the Structures and Binding Energies of Ca+-(CO)n and Ca+-(CO2)n (n=1,2)
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Park Gil-Soon
Sung Eun-Mo
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Abstract
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The optimized structures and vibrational frequencies for Ca+-(CO)n and Ca+-(CO2)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 C2v form, are possible for Ca+-(CO)2 complexes and the C2v form is more stable than the linear form. Ca+-(CO2)2 also has two possible conformations and linear form has slightly lower energy than C2v form.
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KEYWORD
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Ca+ complex with CO and CO2, Ca+-(CO)n binding energy, Ca+-(CO2)n binding energy
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