The CN B 2 -X 2 + molecular emission spectrum is used to measure both the vibrational and rotational temperatures in atmospheric pressure arc jet discharges. The vibrational and rotational temperature effects on the synthetic diatomic molecular spectra were investigated from the v ,v = 0,0 band to the 5,5 band. The temperatures obtained from the synthetic spectra compared with the experimental ...

Raman and FTIR spectra of naphthalene and its cation have been systematically analyzed using ab-initio and density functional theory calculations. The optimized geometries, harmonic vibrational wave numbers and intensity of vibrational bands of naphthalene and its cation were calculated invoking different basis sets up to HF/6-311++G** and B3LYP/6311++G** level. Vibrational assignments have bee...

Vibrational spectroscopy has been widely applied in different fields due to its label-free chemical-sensing capability. Coherent anti-Stokes Raman scattering (CARS) provides stronger signal and faster acquisition than spontaneous Raman scattering, making it especially suitable for molecular imaging. Coherently-controlled single-beam CARS simplifies the conventional multi-beam setup, but the vib...

Geometry optimization and vibrational spectra (infrared and Raman spectra) calculations of proteins are carried out by a quantum chemical approach using the EE-GMFCC (electrostatically embedded generalized molecular fractionation with conjugate caps) method (J. Phys. Chem. A, 2013, 117, 7149). The first and second derivatives of the EE-GMFCC energy are derived and employed in geometry optimizat...

Vibrational spectroscopy is critical to understanding the structure and dynamics of interfacial water, which plays a key role in natural technologically-relevant phenomena. However, interpreting vibrational spectra complex...

The electronic and vibrational structures of Au2Al2(-) and Au2Al2 have been investigated using photoelectron spectroscopy (PES), high-resolution photoelectron imaging, and theoretical calculations. Photoelectron spectra taken at high photon energies with a magnetic-bottle apparatus reveal numerous detachment transitions and a large energy gap for the neutral Au2Al2. Vibrationally resolved PE sp...

The molecular vibrations of 1-Naphtol were investigated in polycrystalline sample, at room temperature, by FTIR and FT-Raman spectroscopy. In parallel, ab initio and various density functional (DFT) methods were used to determine the geometrical, energetic and vibrational characteristics of 1-Naphtol . On the basis of B3LYP/6-31G* and B3LYP/6-311+G** methods and basis set combinations, a normal...

In the present work the structural and spectral characteristics of acetazolamide have been studied by methods of infrared, Raman spectroscopy and quantum chemistry. Electrostatic potential surface, optimized geometry, harmonic vibrational frequencies, infrared intensities and activities of Raman scattering were calculated by density functional theory (DFT) employing B3LYP with complete relaxati...

We report a photodetachment and high-resolution photoelectron imaging study of cold 2-hydroxyphenoxide anion, o - HO(C6H4)O(-), cooled in a cryogenic ion trap. Photodetachment spectroscopy revealed a dipole-bound state (DBS) of the anion, 25 ± 5 cm(-1), below the detachment threshold of 18 784 ± 5 cm−1 (2.3289 ± 0.0006 eV), i.e., the electron affinity of the 2-hydroxyphenoxy radical o - HO(C6H4...

Electron transport in single-walled carbon nanotubes (SWCNTs) is extremely sensitive to environmental effects. SWCNTs experiencing an inhomogeneous environment are effectively subjected to a disorder potential, which can lead to localized electronic states. An important element of the physical picture of such states localized on the nanometer-scale is the existence of a local vibronic mainfold ...