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RISOn the reassignment of Vibrational frequencies of Malonaldehyde
Vibrational frequencies of malonaldehyde and two of its deuterated isotopes have been reassigned with the aid of theoretical frequencies at MP2:6-31G*::MP2:6-31G* level with augmented diffused and polarized functions on the hydrogen bonded proton...
Theoretical Vibrational Spectra Studies: The Effect of Ring Size on the Carbonyl Vibrational Frequencies
In this paper, molecular structures and vibrational frequencies of cycloketone, cyclopropanone,
cyclobutanone, cyclopentanone, and cyclohexanone have been investigated by density functional theory (DFT) and the second order Møller and Plesset (MP...
Lower limbs power and stiffness after whole body vibration
Density functional efficiency in the calculations of vibrational frequencies and molecular structure of β- diketones
Density functional theory (DFT) levels are employed to calculate the vibrational frequencies and
geometrical data of β-diketones. We evaluate the relative performance of the different levels by comparing
theoretical results...
Theoretical studies on the geometry, vibrational frequencies and electronic properties of [X(OH)(6)Mo6O18](4-/3-) (X = Fe-II/Co-III) Anderson-type anions
. The effect of basis sets has been investigated using four basis sets. Based on optimized structures, vibrational frequencies calculations have been done. The agreement between reported experimental data and theoretical values is, in general, good...
Density functional theory and Hartree-Fock studies: Geometry, vibrational frequencies and electronic
investigated using Hartree–Fock (HF) and density functional theory (DFT) methods. HF method has good results in geometry parameters but poorer than DFT method in the results of vibrational frequencies. Also we have investigated the effect of LanL2DZ augmented...
Comparison between optimized geometries and vibrational frequencies calculated by the DFT methods for the Anderson-type heteropolyanion: Hexamolybdoaluminate(III),[Al-III(OH)(6)Mo6O18](3-)
Abstract
Optimized geometries and vibrational frequencies were calculated for the hexamolybdoaluminate(III), [AlIII(OH)6Mo6O18]3−, Anderson-type
heteropolyanion with the HF, B3LYP, B3PW91, B3P86 and B1LYP methods of theory using...
Density functional efficiency in calculation of vibrational spectra of carbonyl compounds
Density Functional Theory (DFT) calculations have been extensively used as a powerful tool for predicting several molecular properties, such as geometry, vibrational frequencies, and their infrared and Raman intensities during the last decade...
Frequency response calculation of non-linear torsional vibration in gear systems
The current paper focuses on the non-linear torsional vibration of a one-stage transmission gear system. Four different methods have been applied for solution of the equation of motion; the discretization method, the ...