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Showing 1 to 11 of 11 for “"Combination bands"”.
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Characterizing the Vibrational Spectra of Hydrogen Bonded Systems with Molecular Dynamics Simulations and Quantum Chemical Methods
… good agreement with VCI (954 cm<sup>-1</sup>). Combination bands were recovered at 980 and 1980 cm<sup>-1</sup>, with weaker absorptions featured at 450 and 380 cm<sup>-1</sup>. In C<sub>2</sub>O<sub>4</sub>H<sup>-</sup>, the O-H stretch DMD value was in good agreement with the experiment. The …
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Spectroscopic Investigation of Isomers of the CO2-CO Dimer in the 4.27 Micron Region
… and a 18O-13C-16O substituted form of the dimer. Combination bands involving the lowest frequency intermolecular mode (geared bending mode) are observed for both isomers. The spectra were fit with a semi-rigid asymmetric rotor Hamiltonian. The fundamentals were fit to b-type bands …
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Mid Infrared Investigation of Two Isomers of the CO-N2O van der Waals Complex
… by 180°. In addition to the fundamental band, combination bands for both isomers are observed and intermolecular frequencies for the out of plane torsion and the in-plane CO-rock, or disrotatory bend are reported. Vibrational assignment of these bands is achieved by comparison with data …
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Vibrational Spectroscopy and Potential Energy Surface Analysis of the X˜ And B˜ States of Thiophosgene
… these vibrational fundamentals, overtones, and combination bands were assigned and fit with a simple spectroscopic Hamiltonian. Observed transitions are highly Franck-Condon active in the CS stretching (nu1) and out-of-plane bending (nu4) modes, and extend in energy beyond the lowest molecular …
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Spectroscopy and theory of cis-trans isomerization in the S₁ state of acetylene
… of modes [nu]3 and [nu]6, the combination bands of which follow the isomerization path toward the half-linear transition state. Additionally, we focus on predictions for the K-staggering observed in both cis and trans levels caused by tunneling through the isomerization barrier. …
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A study of the infrared spectrum of sulphur from 2 to 55 microns and a temperature analysis of the observed absorption bands
… that the infrared fundamentals are the observed bands located at 41.6 μ and 52.3 μ, which is in good agreement with the assignment of Scott, Mcullough and Kruse. Less conclusive results were found for the identification of third infrared fundamental. Intermolecular coupling in the crystal was …
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High-resolution infrared spectroscopic study of the non-rigid radicals HCCN and DCCN
… 5+/-2←nu5+/-1, nu 1+3nu5+/-3←2nu5 +/-2 combination bands and the HCCN nu1+3nu 5+/-3←3nu5+/-3 hot band. Using this assignment with the previous published hot band analysis, 18,19 we determined the HCCN 2nu5+/-2←nu 5+/-1, 3nu5+/-3←2nu 5+/-2 and DCCN 2nu5+/-2 ←nu5+/-1 …
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Acetylene-filled pressure broadened short photonic microcells
… 50 strong v₁ + v₃ rotational-vibrational combination bands within 1510-1540 nm which covers the telecommunication window at 1550 nm. PMC’s are a possible replacement for optical frequency references based on gas-filled vapor cells, like the SRM2517a produced by the National Institute of …
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Path-integral studies of quantum statistical effects in vibrational spectroscopy
… quantum and classical non-fundamental (overtone, combination, and difference) bands can be accounted for by the anharmonic coupling between the imaginary-time path centroid and the fluctuations around it. This coupling causes the amplitudes of the relevant centroid vibrations to be ‘Matsubara …
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Dynamics of water and aqueous protons studied using ultrafast multi-dimensional infrared spectroscopy
… of induced absorptions to previously unobserved combination bands that are not present in linear spectra. These observations provide evidence for strong mixing of inter- and intra-molecular character and delocalization of the vibrations in liquid H20. Unlike traditional weak coupling models, it …
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Interpretation of Infrared and Raman Spectra Using Driven Molecular Dynamics Method
… an asymmetric proton transfer overtone and other combinations bands.</p>