Abstract
A semi-empirical method within the CNDO framework is applied to the calculation of the electric polarizabilities for H2O, H2CO, NH3, CH3OH, C2H2, C2H4 and N2. The approach allows for the inclusion of different valence shell orbitals on the same atom and yields results which agree well with experiment. The main features of elaborate ab initio calculations are also reproduced. In most cases the polarization functions have been optimized and account well for the polarization of the molecule. It is shown that a judicious choice of these functions is intimately related with the environmental anisotropy of bonds and is indirectly connected with internal field effects.
Published Version
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