Search results for "ROTATIONAL"

High-temperature emission spectroscopy of methane

2008

International audience; A high-enthalpy source (HES) has been developed in Rennes either to heat gases up to 2000K in local thermodynamic equilibrium (LTE) or to generate hypersonic expansions. The HES prototype has been associated with a high-resolution Bruker IFS 120 HR Fourier transform spectrometer to record emission spectra of hot gases, in LTE conditions. A series of emission spectra of methane has been obtained at 1005, 1365, 1485, 1625 and 1820K in the pentad spectral region located around 3000 cm1, at Doppler-limited resolution (0.02 cm1). Spectra have been corrected for the transmission function that strongly affects the infrared radiation emitted by the hot gas. Line-integrated a…

Research on the electrostatic properties of liquid dielectric mixtures

2007

Abstract This paper presents research results, which confirm the possibility of influencing the electrostatic charge tendency (ECT) of selected mixtures of purely insulating liquids. Tests were performed in a spinning disk system, where the factors influencing the value of the electrification current consisted of variable composition of the toluene–cyclohexane mixture, rotational speed, and a disk diameter. Liquid hydrocarbon mixtures displayed changes in ECT as well as classic insulation parameters such as resistivity and relative permittivity for concentration changes of the admixtures. These results can be used to assist the search for inhibitors of ECT and of aging processes in insulati…

Ultrahigh-Resolution Microwave Spectroscopy on TrappedYb+171Ions

1982

Unveiling the Sulfur–Sulfur Bridge: Accurate Structural and Energetic Characterization of a Homochalcogen Intermolecular Bond

2018

open 12 si MIUR “PRIN 2015” funds (Grant Number 2015F59J3R) By combining rotational spectroscopy in supersonic expansion with the capability of state-of-the-art quantum-chemical computations in accurately determining structural and energetic properties, the genuine nature of a sulfur–sulfur chalcogen bond between dimethyl sulfide and sulfur dioxide has been unveiled in a gas-jet environment free from collision, solvent and matrix perturbations. A SAPT analysis pointed out that electrostatic S⋅⋅⋅S interactions play the dominant role in determining the stability of the complex, largely overcoming dispersion and C−H⋅⋅⋅O hydrogen-bond contributions. Indeed, in agreement with the analysis of the…

A rigidity problem on the round sphere

2015

We consider a class of overdetermined problems in rotationally symmetric spaces, which reduce to the classical Serrin's overdetermined problem in the case of the Euclidean space. We prove some general integral identities for rotationally symmetric spaces which imply a rigidity result in the case of the round sphere.

Finite Displacements and Corrotational Interfaces: Consistent formulation and Symmetry of the Stiffness Matrix

2017

Mechanical interfaces are theoretical and computational tools able to properly reproduce then progressive delamination of composite structures. Scientific literature is rich of interface models, mostly developed in small displacements, whereas a few of them assess the problem in a geometrically nonlinear setting. In the present paper interface formulation is rigorously developed in a geometrically nonlinear setting, and the relevant interface constitutive relations are defined in the local reference with normal and tangential axes to the middle surface in the current configuration. The interface is defined as a zero thickness layer with tractions acting between the two connected surfaces. M…

Quantum Chemical Parametrization and Spectroscopic Characterization of the Frenkel Exciton Hamiltonian for a J-Aggregate Forming Perylene Bisimide Dye

2012

Quantum chemical and quantum dynamical calculations are performed for a bay-substituted perylene bisimide dye up to its hexameric aggregate. The aggregate structure is determined by employing the self-consistent charge density functional tight-binding (SCC-DFTB) approach including dispersion corrections. It is characterized by a stabilization via two chains of hydrogen bonds facilitated by amide functionalities. Focusing on the central embedded dimer, the Coulomb coupling for this J-aggregate is determined by means of the time-dependent density functional theory (TDDFT) to be -514 cm(-1). Exciton vibrational coupling is treated within the shifted oscillator model from which five strongly co…

United Atom Force Field for Molecular Dynamics Simulations of 1,4-Polybutadiene Based on Quantum Chemistry Calculations on Model Molecules

1998

We present a united atom force field for simulations of 1,4-polybutadiene based on ab initio quantum chemistry calculations on model molecules. The geometries and energies of conformers and rotational energy barriers in model alkenes and dienes have been determined from high-level quantum chemistry calculations. A rotational isomeric state (RIS) model for 1,4-polybutadiene based on the conformer geometries and energies of the model molecules has been derived. The characteristic ratio and its temperature dependence for cis-1,4-polybutadiene and trans-1,4-polybutadiene, and the characteristic ratio of a random copolymer of cis and trans units, as predicted by the RIS model, are in good agreem…

Measurement and Analysis of the Raman Intensities of 12CD4

1995

0022-2852; The stimulated Raman spectrum of 12CD4 was recorded at high resolution, in the spectral range 1963 to 2260 cm(-1). Intensities of the rovibrational transitions were estimated by fitting the line profiles. The recorded elementary spectrum was 1 cm(-1) wide; all recordings were then intensity calibrated. Afterward, the relative Raman intensities were analyzed by using a polarizability model developed previously [A. Boutahar and M. Loete, Can. J. Phys. 69, 26-35 (1991); J. P. Champion, M. Loete, and G. Pierre, in ''Spectroscopy of the Earth's Atmosphere and Interstellar Molecules'' (K. Narahari Rao and A. Weber, Eds.), pp. 388-397, Academic Press, Boston. 1992]. The investigated reg…

Preliminary-Analysis of the Pentad of 13CH4 from Raman and Infrared-Spectra

1991

0022-2852