Abstract
Abstract The dipole moment derivatives of acetylene have been calculated using a (9, 5, 2/4, 2) Gaussian wavefunction contracted to (4, 2, 2/2, 2). Relative to previous calculations the value of the bending mode derivative is very much improved by inclusion of p and d polarization functions. However, these functions do not improve the value of the stretching mode derivative. By varying the stepsize in the Π u bending mode it is shown that the linear dipole approximation is valid up to displacements that correspond to the vibrational amplitude of that mode. The canonical MO's have been transformed to localized MO's in order to obtain a complete set of values for the bond charge parameters of acetylene. The calculated values are compared with the parameter values obtained from experimental intensity data. Comparison of the bond charge parameters which describe the CC stretching modes in acetylene and propyne reveals that the intensity of this mode in propyne requires a rather large difference between the charge shifts in the bonds adjacent to the triple bond.
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