The electronic structure of CuCl: an ab initio Hartree-Fock SFC-Mo study of the CuCl3-4 cluster
β Scribed by T.J.M. Smit; W.C. Nieuwpoort; C. Haas
- Publisher
- Elsevier Science
- Year
- 1978
- Tongue
- English
- Weight
- 229 KB
- Volume
- 26
- Category
- Article
- ISSN
- 0038-1098
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
Ab initio self-consistent field (SCF) Hartree-Fock (HF) calculations employing basis sets of double-zeta plus polanzation (dzP) quality are reported for C,,,. The DSh rugby-ball shaped equilibrium geometry, obtained via analytic energy derivatives, is reminiscent of C,, except for a ring of ten carb
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