Abstract
Infrared intensities have been recorded in (CH 3) 2O over the range 100–3300 cm −1 and ab initio calculations of geometry, frequency and infrared intensity made at the MP2/6–31G ∗ level. The experimental results are compatible with previous data for (CHD 2) 2O and support the earlier results for (CH 3) 2O of Blom et al. The more recent data of Rogers appear to be too high. Additivity of νCH infrared intensity, per CH bond, is found in both the experimental and ab initio studies. Overall agreement between the two approaches is quite good. Ab initio based atomic polar tensors and their invariants are listed for representative atoms in dimethyl ether, methane and ethane and their Mulliken and King effective atomic charges compared. Dipole derivatives for the two types of CH bond present are markedly different and are directed away from the bond directions by 14–19°. Rotation of the permanent dipole moment makes a significant contribution to the νCH stretching intensities in the d 5 species.
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