𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Calculations of the structure and electronic properties of extended polar hydrocarbons

✍ Scribed by John O. Morley

Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
130 KB
Volume
61
Category
Article
ISSN
0020-7608

No coin nor oath required. For personal study only.

✦ Synopsis

The structure and nonlinear optical potential of a series of polar unsaturated hydrocarbons containing the electron-donating heptafulvene ring and electron-attracting pentafulvene ring have been explored in terms of their first hyperpolarizabilities using a semiempirical sum-over-states and time-dependent coupled Hartree᎐Fock approach. Both methods predict that the hyperpolarizabilities of these simple hydrocarbons are substantial and exceed those found for many extended conventional donor᎐acceptor systems.

πŸ“œ SIMILAR VOLUMES

Electronic and structural properties of
Electronic and structural properties of extended-chain compounds and polymers
✍ Michael Springborg πŸ“‚ Article πŸ“… 2000 πŸ› John Wiley and Sons 🌐 English βš– 378 KB πŸ‘ 2 views

Results of density functional calculations on infinite, periodic chains are reported. The method that is applied is based on linearized muffin-tin orbitals as basis functions, although the full potential and not only its muffin-tin part is included in the calculations. Special emphasis is put on ana

An LDA calculation of the conformation a
An LDA calculation of the conformation and electronic structure of polytetrafluoroethylene
✍ M. S. Miao; P. E. Van Camp; V. E. Van Doren; J. J. Ladik; J. W. Mintmire πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 133 KB πŸ‘ 2 views

A density functional calculation of the structural and electronic properties of polytetrafluoroethylene systems with several different dihedral angles is presented using two different local density approximations, the Gaspar᎐Kohn᎐Sham and the Β΄αΉ”erdew᎐Zunger. All the geometrical parameters were opti

Structural and electronic properties of
Structural and electronic properties of silicon nitride materials
✍ F. De Brito Mota; J. F. Justo; A. Fazzio πŸ“‚ Article πŸ“… 1998 πŸ› John Wiley and Sons 🌐 English βš– 341 KB πŸ‘ 2 views

We developed an empirical potential for interactions between Si and N to describe silicon nitride systems using the Tersoff functional form. With this model, we explored the structural properties of amorphous silicon nitride through the Monte Carlo simulations and compared them to available experime