Search results for " Spectra"

Theoretical study of the electronic spectrum of p-benzoquinone

1999

The electronic excited states of p-benzoquinone have been studied using multiconfigurational second-order perturbation theory (CASPT2) and extended atomic natural orbital (ANO) basis sets. The calculation of the singlet–singlet and singlet–triplet transition energies comprises 19 valence singlet excited states, 4 valence triplet states, and the singlet 3s,3p, and 3d members of the Rydberg series converging to the first four ionization limits. The computed vertical excitation energies are found to be in agreement with the available experimental data. Conclusive assignments to both valence and Rydberg states have been performed. The main features of the electronic spectrum correspond to the π…

A theoretical study of the electronic spectrum of bithiophene

1995

The electronic spectrum of bithiophene in the energy range up to 6.0 eV has been studied using multiconfigurational second order perturbation theory (CASPT2) and a basis set of ANO type, with split valence quality and including polarization functions on all heavy atoms. Calculations were performed at a planar (trans) and twisted geometry. The calculated ordering of the excited singlet states is 1Bu, 1Bu, 1Ag, 1Ag, and 1Bu with 0–0 transition energies: 3.88, 4.15, 4.40, 4.71, and 5.53 eV, respectively. The first Rydberg transition (3s) has been found at 5.27 eV. The results have been used in aiding the interpretation of the experimental spectra, and in cases where a direct comparison is poss…

Analyses spectrale et texturale de données haute résolution pour la détection automatique des maladies de la vigne

2019

‘Flavescence dorée’ is a contagious and incurable disease present on the vine leaves. The DAMAV project (Automatic detection of Vine Diseases) aims to develop a solution for automated detection of vine diseases using a micro-drone. The goal is to offer a turnkey solution for wine growers. This tool will allow the search for potential foci, and then more generally any type of detectable vine disease on the foliage. To enable this diagnosis, the foliage is proposed to be studied using a dedicated high-resolution multispectral camera.The objective of this PhD-thesis in the context of DAMAV is to participate in the design and implementation of a Multi-Spectral (MS) image acquisition system and …

Vibrational Spectra of Polyatomic Molecules through an Algebraic Approach

1987

The study of molecular oscillators may be performed with algebraic methods based upon dynamical chains and their realization in terms of boson operators. From the dynamical algebra U(p+1) for p equivalent oscillators, associated with stretching modes, the local, pseudo-normal and normal limits are obtained through appropriate subgroup chains and various realizations of the U(p+1) generators. Similar technics can be applied to bending modes. Application to XY4 molecules will be presented.

Rovibrational interactions in the local-mode limit. The (n000) stretching overtone bands of spherical tops.

1993

On-line database of voltammetric data of immobilized particles for identifying pigments and minerals in archaeometry, conservation and restoration (E…

2016

[EN] A web-based database of voltammograms is presented for characterizing artists' pigments and corrosion products of ceramic, stone and metal objects by means of the voltammetry of immobilized particles methodology. Description of the website and the database is provided. Voltammograms are, in most cases, accompanied by scanning electron microphotographs, X-ray spectra, infrared spectra acquired in attenuated total reflectance Fourier transform infrared spectroscopy mode (ATR-FTIR) and diffuse reflectance spectra in the UV-Vis-region. For illustrating the usefulness of the database two case studies involving identification of pigments and a case study describing deterioration of an archae…

Competing factors on the frequency separation between the OH stretching modes in water

2015

Abstract Recent simulations demonstrated that the inhomogeneous broadening as observed in the vibrational spectra of liquid water at ambient conditions can be viewed as a large vibrational splitting of symmetric and asymmetric OH stretching modes, due to the asymmetry of the local hydrogen-bonding network [J. Phys. Chem. Lett., 2013, 4(19), pp 3245–3250]. In this work, we show that the finite temperature and the liquid phase do not only modulate the local hydrogen-bonding asymmetry of water molecules, but also the intramolecular coupling strength. These two factors compete together in the determination of the overall magnitude of the frequency separation between the two OH stretching modes …

Up-Conversion Luminescence Processes in NaLaF4 Doped with Tm3+ and Yb3+ and Dependence on Tm3+ Concentration and Temperature

2021

In this work, luminescence processes in polycrystalline NaLaF4:Tm3+ and NaLaF4:Tm3+,Yb3+ materials were studied. Luminescence spectra and decay kinetics measurements were performed for NaLaF4 doped with various Tm3+ concentrations (0.01, 0.1, 0.5, 1, and 2 mol%) under direct excitation to 3P0, 1D2, 1G4, and 3H4 states. It was found that some of the Tm3+ excited states are more affected by Tm3+ concentration than other states. Under infrared excitation of Yb3+, energy transfer to Tm3+ occurred and intensive ultraviolet and blue up-conversion luminescence was observed. Possible up-conversion mechanisms are discussed. Spectroscopic measurements show that long-duration excitation radiation red…

Narrow Band Solid-Liquid Composite Arrangements: Alternative Solutions for Phononic Crystal-Based Liquid Sensors

2019

Periodic elastic composite structures attract great attention. They offer the ability to design artificial properties to advance the control over the propagation of elastic/acoustic waves. In previous work, we drew attention to composite periodic structures comprising liquids. It was shown that the transmission spectrum of the structure, specifically a well-isolated peak, follows the material properties of liquid constituent in a distinct manner. This idea was realized in several liquid sensor concepts that launched the field of phononic crystal liquid sensors. In this work we introduce a novel concept&mdash

Near-infrared luminescence of isolated and exchange-coupled Ni2+ ions in NicMg1−cO solid solutions

1997

NicMg1−cO (0.01 ⩽ c ⩽ 1) solid solutions were studied by near-infrared luminescence, optical absorption and X-ray absorption spectroscopies. It was found that Ni2+ ions form at c < 0.2 the exchange-coupled pairs, strongly bound via 90 ° super-exchange interactions, and are displaced at c ⩽ 0.6 to the ‘off-center’ positions. This explains the origin of the zero-phonon line splitting observed in the optical absorption and luminescence spectra. It was also found that the effective energy transfer from the single Ni2+ ions to the exchange-coupled Ni2+-Ni2+ pairs occurs at temperatures below 40 K.