A theoretical study of molecular conduction. II. A Hartree-Fock approach to transmission probability
β Scribed by Shimazaki, Tomomi; Maruyama, Hitoshi; Asai, Yoshihiro; Yamashita, Koichi
- Book ID
- 118152102
- Publisher
- American Institute of Physics
- Year
- 2005
- Tongue
- English
- Weight
- 474 KB
- Volume
- 123
- Category
- Article
- ISSN
- 0021-9606
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π SIMILAR VOLUMES
In this article, we present a study of the localization and properties of the molecular orbitals (MOs) of polyatomic systems by using a comprehensive version of the G1 model. In this version, the wave function is written as a DODS product of univocally determined spin orbitals (MOs), "projected" on
A recently introduced density functional incorporating gradient corrections and some Hartree-Fock exchange has been used to study the isomerixation of formaldehyde radical cation to its distonic form. Both direct and water-assisted mechanisms have been considered. Structural and energetic quantities
An ab initio embedded-cluster approach to electronic structure calculations on crystalline solids, within the framework of the linear combination of atomic orbitals method, is presented. The solid is modelled as a central cluster embedded in the field created by its environment (rest of the infinite
Note that Becke actually uses the correlation functional for the uniform electron gas parametrized by Perdew and Wang [ 1 ] in place of the VWN one and a more recent gradient-correction due to the same authors [ 21. These changes have, however, only negligible consequences. The TZVP basis set used