Spin-restricted and unrestricted post-Hartree-Fock calculations were carried out for clusters of triplet methylene and nitroxide radicals. The UHF-based methods such as UMP and QCISD followed by approximate spin projection provide reasonable energy differences between the high-and low-spin states of
โฆ LIBER โฆ
Supercell Model of V-Doped TiO2: Unrestricted Hartree-Fock Calculations
โ Scribed by R. A. Evarestov; V. P. Smirnov
- Publisher
- John Wiley and Sons
- Year
- 1999
- Tongue
- English
- Weight
- 147 KB
- Volume
- 215
- Category
- Article
- ISSN
- 0370-1972
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Tune-dependent Hatrcc-rock theory is used to calculate frequency-dependent polarizabtity dcnvntivcs for Hz rdsorbed on a model lithum cluster The results mdrcatc large cnhanccmcnts III Raman mtcnsrty when 112 LS close lo its eqwhbrnrm adsorptron drstancc \* tied P. Sloan Research Fellow, and Camille