Abstract
Semiempirical quantum chemical studies on neutral and positively charged H(CH)nH homologues have been performed for systems with n up to 101, where different kinds of nonlinear excitation are found with increasing chain length. The Pariser-Parr-Pople (PPP) model has been employed and solved with the density matrix renormalization group (DMRG) method. The geometrical and electronic distortions induced by defects are obtained and compared with previous theoretical work, indicating that an adequate account of the electron correlation is essential for describing such systems. The structural distortion of a charged soliton (half-width calculated as L = 13) is shown to be more extended than that of a neutral soliton (L = 6); the geometrical distortion is even more extended in a polaron. In bipolarons, our calculations show that the coupling of the soliton-antisoliton pair might be longer ranged than expected. The phase transition from a bipolaron to a separated soliton-antisoliton pair occurs when n is close to 100.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
