Ab initio SCF-MO Hartree-Fock calculations were performed using the STO-3G, 6-31G, and 6-31G\* basis sets to model hypothetical substitutional carbon impurities in silicon dioxide. We utilized nine-atom clusters, [C(OH),]qt, with charge number qt = 0 and + 1. The positions of the C and 0 atoms were
Ab initio calculations on silicon containing conjugated polymers
β Scribed by A.K. Bakhshi
- Publisher
- Elsevier Science
- Year
- 1993
- Tongue
- English
- Weight
- 229 KB
- Volume
- 88
- Category
- Article
- ISSN
- 0038-1098
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
## Abstract __Ab initio__ SCF calculations are reported for the porphin molecule. The positions of the central protons have been optimized, and the equilibrium geometry is found to be a linear NH β HN arrangement. The NH vibrational frequencies have been computed and are compared to experimentally
Linear polarizabilities and third-order hyperpoiarizabilities in the side-chain direction are calculated using the ab initio coupled Hartree-Fock method on polyacetylene and its derivatives. From these calculations, it is found that hyperpolarizabilities become larger by interactions between the mai
An ab initio self-consistent-field (scF) algorithm taking into account all the features of the one-dimensional translational periodicity and the helical symmetry is presented. This algorithm includes the long-range correction to the Coulomb potential and is designed to calculate the band structure o