Vibrational Assignments, First-Order Hyperpolarizability and Molecular Structure of 5-(2-Chlorphenyl)-7-nitro-2,3-dihydro-1,4-benzodiazepine-2-one by Hartree-Fock and Density Functional Theory Calculations
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منابع مشابه
Density Functional Theory and ab initio Hartree-Fock Calculations of Molecular Structure and Vibrational Spectra of Anilinium Nitrate
The molecular geometry, vibrational frequencies, infrared intensities, Raman scattering activities and several thermodynamic parameters of anilinium nitrate in the ground state have been calculated by both Hartree-Fock (HF) and three density functional theory (DFT) methods (B3LYP, BLYP and B3PW91) using the 6-31G(d) basis set. The results of the optimized molecular structure are presented and c...
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ژورنال
عنوان ژورنال: Asian Journal of Chemistry
سال: 2013
ISSN: 0970-7077,0975-427X
DOI: 10.14233/ajchem.2013.14622