Abstract
Abstract The recently determined empirical/ab initio general harmonic force field of ketene is used to correct existing ground state rotational constants over five isotopic species of ketene to their zero-point average values. The latter determine structure parameters of high precision for this fundamentally important molecule. A marked asymmetrical change in the zero-point CH 2 group structure on partial deuteration is both predicted and found, such that the CH bond shortens and the CD bond lengthens, an effect contributed to by the significant amplitude of the very low frequency bending coordinates On complete deuteration, a small but “normal” zero-point CH bond shortening is determined and predicted. Equilibrium structure parameters are estimated to be r e (CH) = 1.0753(17) A, r e (CC) = 1.3142(5) A, r e (CO) = 1.1609(4) A, ∠ e (HCH) = 121.76(33)°.
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