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Plane-wave density functional theory investigation of adsorption of 2,4,6-trinitrotoluene on al-hydroxylated (0001) surface of (4 × 4) α-alumina

✍ Scribed by Shukla, Manoj K.; Hill, Frances


Book ID
127381216
Publisher
John Wiley and Sons
Year
2014
Tongue
English
Weight
859 KB
Volume
35
Category
Article
ISSN
0192-8651

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Quantum chemical calculations of the equilibrium geometry, harmonic vibrational frequencies, infrared intensities and Raman scattering activities of 2,4,6-trinitrophenol (TNP, C 6 H 3 N 3 O 7 ) in the ground state were carried out by using ab initio HF and density functional theory (DFT/B3LYP) metho