Theoretical Study of Ar−CoCO
The Journal of Physical Chemistry A2004Vol. 108(25), pp. 5464–5467
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Abstract
It is shown that Ar combines with CoCO (X 2Δ) with the binding energy of 7.18 kcal/mol (CASPT2), 6.25 kcal/mol (RCCSD(T)), and 5.05 kcal/mol (UMPWPW91) in which a counterpoise correction and zero-point vibrational energy correction have been included. The Co−C−O bending frequency has been calculated, by the UMPWPW91 method, as 373.0 and 422.9 cm-1 for CoCO and Ar−CoCO, respectively, the latter of which is in good agreement with the corresponding experimental frequency, 424.9 cm-1, determined for CoCO isolated in solid argon.
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