The optimized molecular geometry and vibrational frequencies in the ground state are calculated by using the ab initio Hartree鈥揊ock (HF) and DFT (LSDA and B3LYP) methods with 6-31+G(d,p) and 6-311+G(d,p) basis sets. There are three conformers, C1, C2 and C3 for this molecule. ...
1) LSDA-DFT LSDA密度泛函理论 2) density functional theory 密度泛函理论 1. Adensity functional theoryinvestigation of the electronic structure and ferroelectric phase transition of BaTiO_3 and PbTiO_3; 钛酸铅及钛酸钡的电子结构和铁电相变的密度泛函理论研究 ...
Molecular structure, vibrational investigation of 2-chloro-α-α-α-trifluoro-3,5-dinitrotoluene using DFT (LSDA, B3LYP, B3PW91 and MPW1PW91) and UV–Vis absorption spectra in organic solvents: A IEF-PCM/TD-DFT studyCTFDTSolventHOMO–LUMO...
The FTRaman and FTIR spectra for Toluic acid (TA) have been recorded in the region 4000-100 cm(-1) and compared with the harmonic vibrational frequencies calculated using HF/DFT (LSDA and B3LYP) method BY employing 6-311G (d, p) basis set with appropriate scale factors. IR intensities ...
Babu P D,Periandy S,Mohan S,et al.Molecular structure and vibrational investigation of benzenesulfonic acid methyl ester using DFT(LSDA,B3LYP,B3PW91 and MPWIPW91)theory calculations[J].Spectrnchimica Acta Part A Molecular & Biomolecular Spectroscopy,2011,78(1):168-178....