Search results for "Overtone"

Raman spectroscopy of formic acid and its dimers isolated in low temperature argon matrices

2009

Raman spectroscopy combined with matrix isolation technique was employed to study formic acid monomer and its dimers. Nine fundamentals of the HCOOH monomer were identified. Additionally, the OH torsion overtone is observed and it is engaged in Fermi resonance with the δCOH mode. Several bands of the cyclic (C2h) dimer were identified and assigned. The less stable open form (Cs) of the dimer was also present in the experiment. Three intermolecular modes for the cyclic and one mode for the open dimer were found in the low frequency region. The experimental studies were supported by harmonic and anharmonic DFT calculations.

Ab initio molecular dynamics study of overtone excitations in formic acid and its water complex

2018

In this article, we present results from ab initio molecular dynamics simulation of overtone excitation in formic acid monomer and its water complex in the gas phase. For the monomer, a conformation change is observed employing both OH and CH vibrational excitations, which supports experimental findings. In the formic acid–water complex, interconversion also takes place, but it proceeds via hydrogen exchange rather than via intramolecular reaction. Simulations raise a question on effect of quantum and matrix effects to the results. Also, a brief test of different computation methods was done on the system. peerReviewed

Dynamic Fast Imaging Employing Steady State Acquisition Magnetic Resonance Imaging of the Vocal Tract in One Overtone Male Singer: Our Preliminary Ex…

2022

Summary Aims To demonstrate physiological changing of vocal tract's structures during overtone singing with commercial magnetic resonance imaging (MRI) Fast Imaging Employing Steady State Acquisition (FIESTA) dynamic sequence. Methods and Materials A 1.5 T MRI with a 16 channel head-and-neck coil and a FIESTA sequence were used. A temporal resolution of 0.155 sec (7 image/s). A single professional singer was studied. The MR acquisition is made while the singer performed a predetermined singing sequence. Three different overtone singing techniques were examined (L-technique, J-technique, and NG technique) and one effect (Ezengileer) applied to L-technique. For each overtone technique we eval…

High-Resolution Stimulated Raman Spectroscopy of Methane 13CD4 in the Pentad Region

1988

Abstract We present the first Raman spectrum of 13CD4 recorded at room temperature in the pentad region by inverse Raman spectroscopy, thus including the ν1 (A1), 2ν2 (A1), 2ν4 (A1), and ν2 + ν4(F1 + F2) Q branches. It is noteworthy that the overtone bands 2ν2 and 2ν4 are observed for the first time in a methane-like molecule by a coherent Raman process. The wide frequency range investigated, covering 45 cm−1 in three parts, contains more than 300 lines with uncertainty less than 10−3 cm−1 in most cases. These Raman data are combined with high-resolution infrared data in a weighted least-squares fit of the vibration-rotation constants of the pentad, thanks to a relevant partially reduced ef…

Vibrational spectroscopy of trans and cis deuterated formic acid (HCOOD): Anharmonic calculations and experiments in argon and neon matrices

2010

The absorption spectra of trans and cis conformers of deuterated formic acid (HCOOD) isolated in argon and neon matrices are analyzed in the mid-infrared and near-infrared spectral regions (7900–450 cm � 1 ). Vibrational excitation by narrow-band IR radiation is used to convert the lower-energy trans conformer to the higher-energy cis form. A large number of overtone and combination bands are identified. The results of anharmonic vibrational calculations (CC-VSCF) for both conformers are reported and compared to the experimental spectra.

Near-Infrared Spectra of Water Confined in Silica Hydrogels in the Temperature Interval 365−5 K

2002

We have used a sol−gel technique to obtain optically transparent hydrogels in which water is trapped within a tridimensional disordered silica matrix. A suitable aging of these hydrogels enables to have transparent noncracking samples down to cryogenic temperatures. We report the optical absorption spectra, in the near-infrared region, of water trapped in our silica hydrogels, measured in the temperature range 365−5 K, and we compare them with the same spectra of liquid water, measured in the temperature range 365−263 K. The data show that it is possible to have noncrystallizing water even at 5 K:  indeed, the overtone bands at ∼1.41 μm and at ∼1.155 μmtypical of “weakly bonded” water molec…

Retinal vibrations in bacteriorhodopsin are mechanically harmonic but electronically anharmonic: evidence from overtone and combination bands

2021

AbstractVibrations of the chromophore in the membrane protein bacteriorhodopsin (BR), a protonated Schiff base retinal, have been studied for decades, both by resonance Raman and by infrared (IR) difference spectroscopy. In spite the light-induced IR difference spectrum between the K intermediate (13-cis retinal) and the initial BR state (all-trans retinal) being first published almost 40 years ago, we present here unreported bands in the 2500 to 1800 cm−1 region. We show that the bands between 2500 and 2300 cm−1 originate from overtone and combination transitions of retinal C-C stretches. We assigned some of the newly reported bands below 2300 cm−1 to the combination of retinal C-C stretch…

High vibrational overtone excitation‐induced conformational isomerization of glycolic acid in solid argon matrix

2018

Complexes of Glycolic Acid with Nitrogen Isolated in Argon Matrices. II. Vibrational Overtone Excitations

2019

Structural changes of glycolic acid (GA) complex with nitrogen induced by selective overtone excitation of the &nu

OH/OD-IR absorption bands in SrxBa1−xNb2O6

1995

Single crystals of Sr x Ba 1−x Nb 2 O 6 (SBN) with congruent composition (x = 0.61) and Sr 0.61 Ba 0.39 Nb 2 O 6 crystals doped with various concentrations of cerium are grown with the Czochralski method. A subsequent doping of the crystals with protons and deuterons is performed either by hydrothermal high temperature treatment or by field supported hydrogen diffusion at elevated temperatures in humid atmosphere. The presence of the protons is revealed by the infrared absorption of the OH stretching vibration. This broad OH absorption band is essentially the same for Sr 0.61 Ba 0.39 Nb 2 O 6 and Sr 0.61 Ba 0.39 Nb 2 O 6 :Ce (0.025 wt% CeO 2 ). It shows a polarization dependence with respec…