The effect of electron correlation on the bond structure of C60
β Scribed by Zhi-gang Yu; Xin Sun; Tao-Young Park; Cheng Hu
- Book ID
- 103785897
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 249 KB
- Volume
- 190
- Category
- Article
- ISSN
- 0375-9601
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
Large-scale hlC SW and esternally contracted CI calculations have been performed to determine the metal-l&and distance in fcrroccne. With a basis set of 174 contracted functions, A CJ espansion of more than a million configurations, and a correction for relativistic effects, the computed distance is
The electronic structure of Ca@Cso in the gas phase was probed by ultraviolet photoelectron spectroscopy (UPS) ofCa@CG. The electron affinity of Ca@C, was found to be 3.0 eV. The spectrum suggests that Ca donates its two 4s electrons to the Cm t,. LUMO. Ab initio self-consistent field Hartree-Fock c
The effect of electron correlation on the spherically averaged electron density p( r) and the radial density distribution function D(r), exhibiting the shell structure of atoms, is studied, using basis sets consisting of contracted Gaussians, for the atoms Li through Ar. These effects were shown to