Electronic Structure, Equilibrium and Magnetic Properties of Ni2MnGe: Ab initio Study.
β Scribed by Maria Pugaczowa-Michalska
- Publisher
- John Wiley and Sons
- Year
- 2007
- Weight
- 11 KB
- Volume
- 38
- Category
- Article
- ISSN
- 0931-7597
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π SIMILAR VOLUMES
High-level ab initio calculations with large basis sets are reported for dichloroethyne, ClCCCl. Based on CCSD(T)/cc-pVQZ results, an empirically corrected theoretical equilibrium geometry is derived: re(CC) = 1.2025(6) A and re(CCl) = 1.635(5) A. Correlated harmonic (CCSD(T)/cc-pVQZ) and anharmonic
Highly correlated ab initio calculations with large basis sets are reported for difluorovinylidene, F 2 CC. Based on CCSD(T)/aug-cc-pVQZ results and taking core correlation effects properly into account, a reliable theoretical equilibrium geometry is derived: r e (CC) Ο 134.74(10) pm, r e (CF) Ο 131
Highly correlated ab initio calculations with large basis sets are reported for difluoroethyne, FCCF. Based on CCSD(T)/cc-pVQZ results, a reliable theoretical equilibrium geometry is derived: r e (CC) Γ 1.1860(6) A Λand r e (CF) Γ 1.2835(4) A Λ. Correlated harmonic (CCSD(T)/cc-pVQZ) and anharmonic (