In this paper surface energy and elastic medium effects on torsional vibrational behavior of nanorods are studied. The surface elasticity theory is used to consider the surface energy effects and the elastic medium is modeled as torsional springs attached to the nanorod. At the next step, Hamilton’s principle is utilized to derive governing equations and boundary conditions. Then, with the aid ...

First-principle calculations were carried out to investigate the adsorption of CO over Cun nanoclusters. The structural, spectroscopic and electronic properties like optimized geometries, HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital) energy levels, binding energy, adsorption energy, vibrational frequency and density of states (DOSs) of the p...

Absorption and vibrational circular dichroism (VCD) spectra of the title compound, a common intermediate in synthesis of many pharmaceuticals, were measured and analyzed in order to determine its absolute configuration and prevailing conformations. The analysis was combined with a systematic conformer search based on relative energies as well as with comparison of experimental and computed NMR ...

In order to test the pseudo-γ-turn forming capability of β-homo-proline (β(3)-HPro) 2-[(2S)-1-acetylpyrrolidin-2-yl]-N-methylacetamide (Ac-β(3)-HPro-NHMe) was synthesized and its potential energy landscape was investigated by infrared (IR) and vibrational circular dichroism (VCD) spectroscopy combined with density functional calculations. Based upon a comparison between experimental and compute...

In the “local mode limit” where the tunneling time for vibrational energy exchange is long compared to the classical rotational period, one expects that the effective rotational Hamiltonian will reflect the reduced symmetry of the local mode state. Hamiltonians in the local mode basis are given for interaction of rotation and local mode tunneling for molecules of the XH, , XH, , and XH, type. T...

Vibrational branching ratios and photoelectron asymmetry parameters for alternative vibrational modes in the photoionization of N 20 ( 7 u1 ) have been studied using accurate photoelectron continuum orbitals. Earlier dispersed ionic fluorescence measurements [E. D. Poliakoff, M. H. Ho, M.G. White, and G. E. Leroi, Chern. Phys. Lett. 130, 91 ( 1986)] revealed strong non-Franck-Condon vibrational...

In past times, energy harvesting used piezoelectric materials was very popular for new research. The devices shapes sizes and dimensions was tested, but was difficult to match power measurement as a device fabrication and other method which vary from paper to paper. In an standard comparison by changing the parameters , the dependence of on device dimension has been investigated. The devices li...

An algebraic method especially suited to describe strongly anharmonic vibrational spectra in molecules may be an appropriate framework to study vibrational spectra of Na+n clusters, where nearly flat potential energy surfaces and the appearance of close lying isomers have been reported. As an illustration we describe the model and apply it to the Be4, H + 3 , Be3 and Na + 3 clusters.

Two bicalutamide analogs (N-[4-nitro-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfinyl-2-hydroxy2-methyl-propane-amide 2 and its 4-cyano derivative 3) with an R-configured asymmetric carbon atom and a chiral sulfoxide group are described quantum chemically to determine their properties in dependence of their conformation and their (R,S)-configuration at the sulfoxide S atom. Compounds 2 and...