Quantum Chemistry of Polymers — Solid State AspectsJanos Ladik, J. André, Max Seel The NATO Advanced Study Institute on "Quantum Chemistry of Polymers; Solid State Aspects" lIIas held at the MARITIM Congress Hotel Braunlage/Harz in the Federal Republic of Germany from July 25 - August 5, 1983. We lIIish to express our deep gratitude to the NATO Scientific Affairs Division, the main sponsor of the Institute, and to the National Foundation for Cancer Research, Bethesda, Maryland for their substantial support. We sincerely thank Dr. Craig Sinclair, Director of the NATO Advanced Study Institutes program as lIIell as the IIIhole Advanced Study Institute/Advanced Research Workshop Advisory Board of the NATO Scientific Affairs Division, IIIho have honored us by holding their external annual meeting during this School in Braunlage. We are very much indebted also to Dr. Mario Di Lullo, Director of the Advanced Research Workshop program of the NATO Scientific Affairs Division IIIho together lIIith Dr. Sinclair has given a very informative lecture about the NATO ASI/ARW programs. Special thanks are due to Mr. Franklin Salisbury, Executive Director of the National Foundation for Cancer Research, to Mrs. Tamara Salisbury, Deputy Director of the National Foundation for Cancer Research and to Dr. Mary Hennen Aldridge, President of the National Foundation for Cancer Research, IIIho also honored the School lIIith their presence. |
Contents
TOWARDS SPECIFIC AB INITIO PROGRAMS FOR POLYMER CALCULATIONS | 1 |
THEORETICAL INTERPRETATION OF VALENCE XPS SPECTRA OF STEREO REGULAR ORGANIC POLYMERS | 23 |
AB INITIO STUDIES ON THE STRUCTURE AND PHONON SPECTRA OF SIMPLE POLYMERS | 33 |
THEORY OF EXCITONS IN ORGANIC SOLIDS | 57 |
COLLECTIVE EFFECTS | 83 |
CALCULATION OF THE MECHANICAL AND OPTICAL PROPERTIES OF POLYETHYLENE INCLUDING ELECTRON CORRELATION EFFE... | 101 |
SYNTHESIS AND PROPERTIES OF CONCOCTING BRIDGED MACROCYCLIC METAL COMPLEXES | 111 |
CARRIER GENERATION RECOMBINATION AND TRANSPORT IN ORGANIC CRYSTALS | 137 |
RESONANT INTERACTION BETWEEN LASER PULSES AND SURFACE LAYERS | 249 |
ENERGY TRANSFER AND MOLECULAR WEIGHT EFFECTS ON POLYMER LUMINESCENCE | 259 |
CALCULATIONAL METHODS FOR DISORDERED QUASIONEDIMENSIONAL SYSTEMS | 279 |
EFFECT OF LOCAL PERTURBATIONS ON THE ELECTRONIC STRUCTURE OF ORGANIC POLYMERS | 307 |
ELECTRONIC LOCALIZATION AND DELOCALIZATION IN ORGANIC METALS AND SEMICONDUCTORS | 325 |
ELECTRONIC STRUCTURE OF HIGHLY CONDUCTING POLYMERS AND BIOPOLYMERS SOLID STATE ASPECTS | 337 |
LARGE SCALE AB INITIO BAND STRUCTURE CALCULATIONS OF POLYNUCLEO TIDES AND POLYPEPTIDES | 361 |
| 393 | |
ELECTRICAL TRANSPORT PROPERTIES OF POLYACETYLENE AND RELATED COMPOUNDS | 165 |
THE PREPARATION AND PROPERTIES OF ORDERED AND DISORDERED DIACETYLENE POLYMERS | 191 |
THEORY AND EXPERIMENT | 221 |
Other editions - View all
Quantum Chemistry of Polymers - Solid State Aspects Janos Ladik,J. André,Max Seel No preview available - 1984 |
Quantum Chemistry of Polymers — Solid State Aspects J. Ladik,J. André,M. Seel No preview available - 2012 |
Common terms and phrases
absorption acid André anthracene approximation AsF5 atoms B-DNA band structure base basis set bipolaron Bloor calculations carrier charge transfer Chem chemical Clementi cluster computed conducting polymers conduction band conjugated polymers correlation Coulomb Cryst crystal orbital Delhalle density diacetylenes discussed disorder dopant doping effects electric electronic structure equation excimer excitation exciton experimental fluorescence frequency function Green's function Hamiltonian Hartree-Fock helix hopping hydrogen bonded initio integrals iodine ionization ions Ladik laser lattice Lett matrix elements mechanism metal method mobility molecular monomer observed obtained optical PDAs perturbation phonon Phys polarization polaron poly polyacetylene polymer chain polymerization potential properties Quantum Chemistry S/cm shown Solid State Aspects solitons spectra spectrum stacks Suhai symmetry temperature theoretical theory thermal tion trans transition transport triplet unit cell valence band values vibrational Wannier water molecules