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We report a global potential energy surface for formaldehyde. The surface is a combination of six local fits joined smoothly by five switching functions. The fits are to roughly 80000 CCSD(T)/aug-cc-PVTZ and 53000 MR−CI/aug-cc-PVTZ calculations of electronic energies. The surface describes the H2CO minimum, the cis and trans HCOH isomers, the molecular channel, H2+CO, and the radical channel, H+HCO. The properties of the potential are evaluated by analyzing the properties of the six stationary points, one-dimensional cuts, and contour plots of the fit.
Zhang et al. (Fri,) studied this question.
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