ISSN:
0020-7608
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
The electronic structure of a 2D polyglycine network with a pleated sheet structure has been computed at the Hartree-Fock level and by including electron correlation effects within the second order of many-body perturbation theory (electron polaron model). The influence of the size of the atomic basis set and of the extension of the virtual space has been investigated both for single- and many-particle properties. Comparison with the energy of the corresponding single chains showed that interchain interactions (mainly hydrogen bonding) provide an extra stabilization for the 2D network by 7.4 and 10 kcal/mole per glycine residue at the Hartree-Fock and correlated levels, respectively. The energy dispersions are rather anisotropic for all bands whose widths are about 0.5-1 eV along the polypeptide backbones and 0.1-0.2 eV in the perpendicular direction (hydrogen bonds). The HF value of the fundamental energy gap is reduced by 4 eV to 9.2 eV for electron polarons. The wave functions and interaction integrals obtained can be used to calculate further optical and lattice vibrational properties.
Zusätzliches Material:
4 Ill.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/qua.560400410
