An improved Mclachlan type spin density calculation
โ Scribed by Pascal Devolder
- Publisher
- Elsevier Science
- Year
- 1979
- Tongue
- French
- Weight
- 218 KB
- Volume
- 35
- Category
- Article
- ISSN
- 0040-4020
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๐ SIMILAR VOLUMES
Linear combination of Gaussian-type orbital-local spin density (LCGTO LSD) calculations have been performed from the XHS radical (X=C, Si, Ge and Sn). These calculations show, in agreement with experiment and with other calculations, that, within the LSD approximation, CH, is planar whereas SiH,, Ge
The x-spin density distribution in the first-excited triplet state of biphenyl-3,3'-bis(phenylmethylene) has been determined by single-crystal 'H-ENDOR. This organic high-spin molecule is unusual in that it violates the well-established spin prediction based on a simple MO theory plus Hund's rule. T
## Abstract We have applied the spinโdensityโfunctional (SDF) formalism with the localโspinโdensity (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 oneโelectron wave equation is deve
The gas-phase protonation mechanism of ferrocene is investigated using an effective potential describing electrostatic, polarization and short-range repulsion energy components. The parameters of the potential are deduced from a least-squares tit to energy profiles calculated using local-spin densit