Chemical binding in small molecules by the spin-density-functional formalism
β Scribed by O. Gunnarsson; P. Johansson; S. Lundqvist; B. I. Lundqvist
- Publisher
- John Wiley and Sons
- Year
- 2009
- Tongue
- English
- Weight
- 537 KB
- Volume
- 9
- Category
- Article
- ISSN
- 0020-7608
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π SIMILAR VOLUMES
## Abstract We have applied the spinβdensityβfunctional (SDF) formalism with the localβspinβdensity (LSD) approximation to a number of small molecules with the primary aim of testing the approximation for molecular applications. A new numerical method to solve the oneβelectron wave equation is deve
The conceptual and numerical problems involved in the computation of reliable NMR chemical shifts for molecules in condensed phases are analyzed with reference to a number of case studies ranging from aromatic compounds in low-polarity solvents to carbonyl and amidic models in aqueous solution and t