Temperature dependence of the low-frequency vibrational optical activity of α-phellandrene

Author(s):  
Laurence D. Barron ◽  
Julian Vrbancich
2018 ◽  
Author(s):  
Daniel R. Moberg ◽  
Shelby C. Straight ◽  
Francesco Paesani

<div> <div> <div> <p>The temperature dependence of the vibrational sum-frequency generation (vSFG) spectra of the the air/water interface is investigated using many-body molecular dynamics (MB-MD) simulations performed with the MB-pol potential energy function. The total vSFG spectra calculated for different polarization combinations are then analyzed in terms of molecular auto-correlation and cross-correlation contributions. To provide molecular-level insights into interfacial hydrogen-bonding topologies, which give rise to specific spectroscopic features, the vSFG spectra are further investigated by separating contributions associated with water molecules donating 0, 1, or 2 hydrogen bonds to neighboring water molecules. This analysis suggests that the low frequency shoulder of the free OH peak which appears at ∼3600 cm−1 is primarily due to intermolecular couplings between both singly and doubly hydrogen-bonded molecules. </p> </div> </div> </div>


1978 ◽  
Vol 17 (4) ◽  
pp. 1721-1737 ◽  
Author(s):  
A. Manz ◽  
J. Black ◽  
Kh. Pashaev ◽  
D. L. Mills

2015 ◽  
Vol 12 (6) ◽  
pp. 826-829 ◽  
Author(s):  
Raul Paucar ◽  
YongGu Shim ◽  
Kazuki Wakita ◽  
Oktay Alekperov ◽  
Nazim Mamedov

1978 ◽  
Vol 21 (85) ◽  
pp. 115-122
Author(s):  
J. H. Bilgram ◽  
H. Gränicher

AbstractThe interaction of point detects in ice has been neglected for a long time. Experimental data obtained from dielectric measurements on HF-doped crystals stimulated a new evaluation of the possibility of an interaction between Bjerrum defects and ions. In a previous paper it has been shown that this leads us to assume the existence of aggregates of Bjerrum defects and ions. In this paper these aggregates and Bjerrum defects are used to explain the dielectric properties of ice, especially the temperature dependence of the product of the high and low frequency conductivity σ0σ∞.The interaction of Bjerrum defects and impurity molecules leads to a dependence of the concentration of frenkel pairs on Bjerrum-defect concentration. At HF concentrations above the native Bjerrum-defect concentration the formation of a Frenkel pair is enhanced. This leads to the fast out-diffusion which has been studied in highly doped crystals by means of NMR techniques.


1990 ◽  
Vol 45 (3-4) ◽  
pp. 536-540
Author(s):  
Mariusz Máckowiak ◽  
Costas Dimitropoulos

Abstract The second-order Raman phonon process for a multilevel spin system is shown to give a quadru-polar spin-lattice relaxation rate T1-1varying as T5 at very low temperatures. This relaxation rate for quadrupole spins is similar to the one discussed for a paramagnetic spin system having a multilevel ground state. The temperature dependence of T1 is discussed on the basis of some simplifying assumptions about the nature of the lattice vibrations in the Debye approximation. This type of relaxation process has been observed below 20 K in tetramethylammonium hydrogen bis-trichloroacetate for the 35Cl T1-1 . Below 20 K the NQR frequency in the same crystal reveals a T4 temperature dependence due to the induced modulations of the vibrational and librational coordinates by the low-frequency acoustic phonons.


Author(s):  
Shigeki Yamamoto ◽  
Shota Ishiro ◽  
Jiří Kessler ◽  
Petr Bouř

Strong low-frequency Raman optical activity was assigned to helical peptide vibrations. The signal origin was confirmed by DFT. The strength makes these bands suitable for sensitive detection of protein α-helices.


2015 ◽  
Vol 1107 ◽  
pp. 45-52
Author(s):  
Aaliyawani Ezzerin Sinin ◽  
Walter Charles Primus ◽  
Abdul Halim Shaari ◽  
Zainal Abidin Talib ◽  
Sinin Hamdan

Ceramic sample of La0.70Ba0.30Mn0.40Ti0.60O3 oxide has been prepared by the conventional solid-state reaction method. The sintered sample was characterized by using x-ray diffraction (XRD) and low frequency LCR meter. XRD result shows that the sample has a cubic structure with the existence of impurity phase. The dielectric properties of La0.70Ba0.30Mn0.40Ti0.60O3 measured from room temperature to 200°C shows that the dielectric permittivity is temperature dependence with strong dispersion at low frequencies. A circuit model based on the universal capacitor response function is also being used to represent the dielectric properties of the sample.


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