A new perturbation method is proposed at the ab initio level to treat the various kinds of perturbations of polymer systems. The validity of our method is examined by comparing the results obtained with the perturbation method and the tight-binding self-consistent-field crystal orbital method. The total electronic energies obtained are in good agreement with each other for the two methods in the framework of the first-order perturbation theory. The present perturbational approach is promising for application to the more complicated aperiodic interaction on periodic polymers.
All Science Journal Classification (ASJC) codes
- Condensed Matter Physics
- Physical and Theoretical Chemistry