Carbon monoxide equilibrium geometries

The variational 2-RDM method has been applied to a variety of atoms and molecules at both equilibrium and stretched geometries. We will summarize calculations on a variety of molecules (i) the nitrogen molecule [31], (ii) carbon monoxide with and without an electric field [37], (iii) a set of inorganic molecules [34], (iv) the hydroxide radical [35], and (v) a hydrogen chain [28]. 

Table 3 shows the relative energies for four stationary points on the CO2 + H CO + OH potential energy surface. The reverse reaction is believed to be a major sink for carbon monoxide in the atmosphere. This reaction was chosen because the small size of the system allowed elaborate calculations to be performed. The only experimental piece of evidence regarding the reaction is the AHr, which is 24 kcal/mol at 0°K. The experimental zero point vibrational contribution to AH is 1 kcal/mol. Subtracting it will leave a target value of 23 kcal/mol for the energy differences between the molecules at their equilibrium geometries. 

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