The coupled-cluster description of electronic structure: perspectives for bioinorganic chemistry
β Scribed by Jeremy N. Harvey
- Publisher
- John Wiley and Sons
- Year
- 2011
- Tongue
- English
- Weight
- 315 KB
- Volume
- 16
- Category
- Article
- ISSN
- 1432-1327
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
## Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
A proper description of photocmiwon rcquues localized 33 holes. Thts resolves the reported disnepaocy bctaeen Hz~rtree-rock and Xa dcnsltics of states for metal cluslcrs. Cohesive cnergtes of Cu clusters (2-9 atoms) by LCAO Xn calculations arc reported. Allhough quantitshvcly diffcrcnt from Hartrec-
Spin-coupled theory is applied to the four xelectrons of the 1,3-dipoles nitrone and diazomethane. The orbitals for both molecules take the form of distorted out-of-plane 2p functions, but one of the orbitals in nitrone is delocalized over two centres. The description is dominated by one mode of cou
Structure and harmonic frequencies of ketenyl radical from UHF, MBPT( 2), CCSD and CCSD(T) calculations using DZP and TZ2P basis sets are presented. The equilibrium structure of the ground state is bent, while the linear structure represents a saddle point on the potential energy surface. The result