Force Field of Allene

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Abstract
The force constants based on the simple or modified Urey-Bradley, and the general force fields have been determined from the observed fundamental frequencies, Coriolis coupling constants and centrifugal distortion constants of allene C3H4, C3D4 and C3H2D2 by the damped least-squares method. It is concluded that the simple or modified UBFF is not suitable for reproducing the observed data. In order to attain the best fit between the observed and calculated values, new bond-angle interaction constants q(CH, CCC) and q(CC, HCH) as well as the bond-bond and angle-angle interaction constants p and l should be added to the simple UBFF.
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