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The optimized structures and vibrational frequencies for and (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 C-bonded complexes are more stable than O-bonded complexes. Two stable conformations, linear and form, are possible for complexes and the form is more stable than the linear form. also has two possible conformations and linear form has slightly lower energy than form.

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

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