Application of the Method of Finite Perturbations to the Calculation of the Static Polarizabilities of the Bases of Nucleic Acids

摘要

The static dipole polarizabilities of nitrous bases of nucleic acids are calculated with the use of the spectroscopic version of the CNDO approximation within the framework of the method of finite perturbations. Calculation results are underestimated as compared to the experiment (by 13% on average), which is traditional for self-consistent versions of the perturbation theory. However, this underestimation is highly stable for the series of compounds considered, which provides a way of eliminating it through a corresponding correction. The additive methods for estimating mean polarizabilities give the best coincidence with experiment (with an error of about 2%).