Abstract
The quartic force field of formaldehyde has been computed using large basis sets and augmented coupled cluster methods. A vibrational configuration interaction calculation based on this force field leads to fundamentals in very good agreement with experiment; the largest error (in ν 1) is 7 cm −1. It is demonstrated that the vibrational frequencies are stable with respect to improvements in the one-particle basis set (using up to g functions). Computed overtones are of quality comparable to that of previous empirical and/or empirically adjusted force fields: adjustment of the harmonic frequencies leads to a distinctly superior force field. Experimental fundamentals of HDCO and D 2CO are reproduced very well; computed overtones and combination bands are presented as assistance to future expcrimental work.
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