(2010) DFT (LSDA, B3LYP and B3PW91) Comparative Vibrational Spectroscopic Analysis of Aceto- naphthone. Spectrochimica Acta Part A, 76, 12-21.Govindarajan M, Ganasan K, Periandy S and Mohan S 2010 DFT (LSDA, B3LYP and B3PW91) comparative vibrational spectroscopic analysis of alpha-aceto...
4) density functional theory(DFT) 密度泛函理论(DFT) 1. 20 molecules of mercaptans were structural optimized and calculated by using density functional theory(DFT) at the B3LYP/6-31+G(d) level of theory. 应用密度泛函理论(DFT),在B3LYP/6-31+G(d)水平上对20硫醇的分子结构进行几何优化和...
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....
Vibrational spectroscopy (FTIR and FT Raman) investigation using ab initio (HF) and DFT (B3LYP) calculations on the structure of 3-Bromo phenol[J].Spectrochimica Acta Part A:Molecular and Biomolecular Spectroscopy,2011,(02):575-581.Mahadevan, D., Periandy, S., Ramalingam, S., 2011. ...
Molecular structure and vibrational investigation of benzenesulfonic acid methyl ester using DFT (LSDA, B3LYP, B3PW91 and MPW1PW91) theory calculations[J] . P. David Suresh Babu,S. Periandy,S. Mohan,S. Ramalingam,B.G. Jayaprakash.Spectrochimica Acta Part A: Molecular and Biomolecular ...
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 studydoi:10.1016/j.saa.2013.12.012...