A previously developed perturbation formula for calculating the spin density of trapped normal muonium in diamond is applied to the trapped muoniutn in the ionic solids of MgO, KC1 and KBr. To obtain an improved molecular electrostatic potential (MEP) inside the cubic lattice, we performed MO calcul
A new method of calculating the spin density of trapped muonium in diamond
β Scribed by George G. Hall; Yoashihiro Mizukami
- Publisher
- Elsevier Science
- Year
- 1988
- Tongue
- English
- Weight
- 405 KB
- Volume
- 150
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
Density functional theory is applied to the calculation of the isotropic hyperfine coupling constants in some small rt~&~ules. Various functionals are tested. The agreement of the calculated values to experimental data and values obtained from sophisticated ab initio methods depends on the function
EPR and ENDOR spectra were recorded for 2-methyl-9,lO-anthraquinone (tmethylAQ), 2-ethylAQ, 2-tert-butylAQ and 2,fdimethylAQ anion radicals in the solution phase. The EPR spectra were simulated with the help of ENDOR data. The experimental isotropic hyperfine coupling constants (IHFCs) were compared
Density functional theory, in particular, with the Becke-3-parameter-Lee-Yang-Parr (B3LYP) hybrid functional, has been shown to be a promising method for the calculation of indirect nuclear spin-spin coupling constants. However, no systematic investigation has so far been undertaken to evaluate the