𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Ab initio calculations on silicon containing conjugated polymers

✍ 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.


πŸ“œ SIMILAR VOLUMES


Ab initio calculations on CO4 centers in
✍ R. J. McEachern; P. S. Rao; J. A. Weil πŸ“‚ Article πŸ“… 1991 πŸ› John Wiley and Sons 🌐 English βš– 808 KB

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 porphin
✍ Jan AlmlΓΆf πŸ“‚ Article πŸ“… 1974 πŸ› John Wiley and Sons 🌐 English βš– 419 KB

## 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 ⃛ HN arrangement. The NH vibrational frequencies have been computed and are compared to experimentally

Ab initio calculations of linear and non
✍ Shin-ichirou Hayashi; Satoshi Yabushita; Akira Imamura πŸ“‚ Article πŸ“… 1991 πŸ› Elsevier Science 🌐 English βš– 375 KB

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

Ab initio calculations of the electronic
✍ J. M. AndrΓ©; D. P. Vercauteren; V. P. Bodart; J. G. Fripiat πŸ“‚ Article πŸ“… 1984 πŸ› John Wiley and Sons 🌐 English βš– 950 KB

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