Quantum Theory of Polymers as Solids

The goal of this monograph is to summarize the different quantum mechanical methods developed in the last 20 years to treat the electronic structure of polymers. Owing to the nature of the problem, these methods consist of a mixture of quantum-chemical and solid-state physical tech niques. The theory described in Part I treats, besides the Hartree-Fock problem, the· electron correlation, and it has also been developed for disordered polymeric systems. Though for obvious reasons the book could not include all the existing calculations, each new method des cribed is illustrated by a few applications, with a discussion of the numerical results obtained. Far more details see the Introduction to Part I. The second part contains the theoretical calculation of different properties of polymers based on the methods systematically introduced in the first part. The properties calculated include the electronic and vibrational spectra of polymers, and the computation of their transport, magnetic, and mechanical properties. In cases where reliable ex perimental data are available, the theoretical results are compared with them.

Klappentext

The goal of this monograph is to summarize the different quantum­ mechanical methods developed in the last 20 years to treat the electronic structure of polymers. Owing to the nature of the problem, these methods consist of a mixture of quantum-chemical and solid-state physical tech­ niques. The theory described in Part I treats, besides the Hartree-Fock problem, the· electron correlation, and it has also been developed for disordered polymeric systems. Though for obvious reasons the book could not include all the existing calculations, each new method des­ cribed is illustrated by a few applications, with a discussion of the numerical results obtained. Far more details see the Introduction to Part I. The second part contains the theoretical calculation of different properties of polymers based on the methods systematically introduced in the first part. The properties calculated include the electronic and vibrational spectra of polymers, and the computation of their transport, magnetic, and mechanical properties. In cases where reliable ex­ perimental data are available, the theoretical results are compared with them.

Inhalt
I. Quantum Theory of Polymeric Electronic Structure.- 1. Hartree-Fock Crystal-Orbital Theory of Periodic Polymers.- 2. Examples of Ab Initio Calculations on Quasi-One-Dimensional Polymers.- 3. Semiempirical Band-Structure Calculations.- 4. The Treatment of Aperiodicity in Polymers.- 5. Electronic Correlation in Polymers.- 6. Interaction between Polymers.- 7. The Effect of Environment on the Band Structure of Polymers.- II. Theoretical Calculation of the Different Physical Properties of Polymers.- 8. Excited and Ionized States of Polymers.- 9. Vibrational Spectra and Transport Properties of Polymers.- 10. Magnetic, Electrical, and Mechanical Properties of Polymers.- 11. The Possible Role of Solid-State Physical Properties of Biopolymers in Their Biological Functions.