The geometry and vibrational spectrum of TeCl was calculated with 4 w Ž . various quantum chemical methods Hartree᎐Fock, second-order Møller-Plesset MP2 Ž . x and generalized gradient approximation density functional theory GGA-DFT . Five different basis-set combinations were tested: the relativisti
Vibrational and Thermodynamic Properties of 2,2′,4,4′,6,6′-Hexanitroazobenzene and Its Derivatives: A Density Functional Theory Study
✍ Scribed by Yan Liu; Xuedong Gong; Guixiang Wang; Lianjun Wang; Heming Xiao
- Publisher
- John Wiley and Sons
- Year
- 2010
- Tongue
- English
- Weight
- 187 KB
- Volume
- 28
- Category
- Article
- ISSN
- 0256-7660
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