Search results for "Overtone"

Ab initio multi-reference perturbation theory calculations of the ground and low-lying electronic states of the KRb molecule

2016

The potential energy curves of the low-lying electronic states correlating up to the limit K(4p) + Rb(5s) of KRb molecule have been calculated using the multi-reference perturbation theory method at the CASSCF/ XMCQDPT2 level of theory without and with spin–orbit coupling. The calculated parameters of the ground X 1 R + state are in the best agreement among all previously performed ab initio calculations for the KRb molecule. The calculated vibrational intervals of the ground electronic term of the 39 K 85 Rb molecule describe the experiment with the accuracy within ±1 cm ?1 . The calculated intensities of the 2 1 R + (v 0 = 3, J 0 = 26) ? X 1 R + (v 00 = 0...24, J 00 = 25, 27) transitions …

The high overtone and combination levels of SF6 revisited at Doppler-limited resolution: A global effective rovibrational model for highly excited vi…

2017

Abstract Sulfur hexafluoride is an important prototypal molecule for modeling highly excited vibrational energy flow and multi quanta absorption processes in hexafluoride molecules of technological importance. It is also a strong greenhouse gas of anthropogenic origin. This heavy species, however, features many hot bands at room temperature (at which only 30% of the molecules lie in the ground vibrational state), especially those originating from the lowest, v 6 =1 vibrational state. Using a cryogenic long path cell with variable optical path length and temperatures regulated between 120 and 163 K, coupled to Synchrotron Radiation and a high resolution interferometer, Doppler-limited spectr…

Enhancing the sound absorption of small-scale 3D printed acoustic metamaterials based on Helmholtz resonators

2018

Acoustic metamaterials have recently become of interest for their ability to attenuate sound by breaking the mass-density law. In this paper, acoustic metamaterials based on Helmholtz resonators and capable of attenuating sound up to 30 dB are fabricated for sound absorption applications in the small scale. The proposed metamaterials are subwavelength at a factor of $\lambda /12$ with respect to the lateral dimension of the units. The directional response due to the position of the acoustic source on the sound attenuation provided by the metamaterial is investigated by controlling the location of a loudspeaker with a robot arm. To enhance and broaden the absorption bands, structural modific…

Earlier timbre processing of instrumental tones compared to equally complex spectrally rotated sounds as revealed by the mismatch negativity.

2014

Harmonically rich sounds have been shown to be processed more efficiently by the human brain compared to single sinusoidal tones. To control for stimulus complexity as a potentially confounding factor, tones and equally complex spectrally rotated sounds, have been used in the present study to investigate the role of the overtone series in sensory auditory processing in non-musicians. Timbre differences in instrumental tones with equal pitch elicited a MMN which was earlier compared to that elicited by the spectrally rotated sounds, indicating that harmonically rich tones are processed faster compared to non-musical sounds without an overtone series, even when pitch is not the relevant infor…

2019

Structural changes of glycolic acid (GA) complex with nitrogen induced by selective overtone excitation of the νOH mode were followed in argon matrices using FTIR spectroscopy. For the most stable SSC1 complex present in different trapping sites directly upon deposition site, selective changes in the νOH region were achieved upon near-infrared irradiation. Simultaneously, new conformers of the GA…N2 complex were formed, giving rise to several sets of bands in the νOH and νC=O regions of the spectra. Both position and intensity of new absorptions appeared to be highly sensitive on the wavelength of radiation used, as well as on the annealing of the matrix. Based on theoretical calculations a…

Raman spectroscopy and high-overtone driven isomerization of glyoxylic acid in solid argon

2013

High-overtone induced chemistry of glyoxylic acid isolated in a low-temperature argon matrix was investigated using Raman spectroscopy. The Raman spectra of two most stable conformers of glyoxylic acid are presented. Upon excitation in high overtone vibrational bands by 532 nm irradiation of the lowest energy conformer most abundant in neat deposited sample, the isomerization of glyoxylic acid was observed. The process most plausible proceeds via absorption into the fifth vibrational overtone state of the OH group or its combination with the torsional vibrational transition. The assignment of the fundamental vibrational spectra was assisted by quantum chemical harmonic and anharmonic vibrat…

Raman spectroscopy of acetic acid monomer and dimers isolated in solid argon

2011

Acetic acid (AA) monomer and its dimers were studied by means of Raman spectroscopy combined with the matrix isolation technique. All fundamental bands of CH3COOH monomer were identified, including the CH3 torsional mode. Additionally, three overtone or combination modes were observed as a result of their enhanced intensities by Fermi resonance (FR). Twenty bands of the cyclic dimer (C2h) were identified and assigned, among which appear all intermolecular modes. Bands due to two different higher energy forms of the dimer were also identified. The experimental assignments are supported by ab initio calculations. Copyright © 2011 John Wiley & Sons, Ltd.

Red Blood Cells Polarize Green Laser Light Revealing Hemoglobin's Enhanced Non-Fundamental Raman Modes

2014

In general, the first overtone modes produce weak bands that appear at approximately twice the wavenumber value of the fundamental transitions in vibrational spectra. Here, we report the existence of a series of enhanced non-fundamental bands in resonance Raman (RR) spectra recorded for hemoglobin (Hb) inside the highly concentrated heme environment of the red blood cell (RBC) by exciting with a 514.5 nm laser line. Such bands are most intense when detecting parallel-polarized light. The enhancement is explained through excitonic theory invoking a type C scattering mechanism and bands have been assigned to overtone and combination bands based on symmetry arguments and polarization measureme…

Coherent destruction of tunneling in a six-dimensional model of NHD2: a computational study using the multi-configuration time-dependent Hartree meth…

2014

We investigate the phenomenon of coherent destruction of tunneling in a six-dimensional model of the NHD2 molecule. Two regimes are considered for the frequency of the laser field. A non-resonant regime where the frequency of the laser field is high with respect to the ground vibrational state tunneling splitting but smaller than the transition frequencies between the ground and excited vibrational states; and a quasi-resonant regime where the frequency of the laser field is close to the transition frequency between the ground and first excited vibrational states. In each case, we study the laser driven dynamics in the framework of the Floquet formalism and derive simple analytical formulas…

Conformation resolved induced infrared activity: trans- and cis-formic acid isolated in solid molecular hydrogen

2011

We report combined experimental and theoretical studies of infrared absorptions induced in solid molecular hydrogen by different conformers of formic acid (HCOOH, FA). FTIR spectra recorded in the H(2) fundamental region (4120-4160 cm(-1)) reveal a number of relatively strong trans-FA induced Q-branch absorptions that are assigned by studying both FA-doped parahydrogen (pH(2)) and normal hydrogen (nH(2)) samples. The induced H(2) absorptions are also studied for HCOOD doped nH(2) crystals for both the trans and cis conformers that show resolvable differences. Samples containing90% of the higher energy cis-HCOOD conformer are produced by in situ IR pumping of the OD stretching overtone of tr…