Search results for "SPECTRA"
showing 10 items of 3542 documents
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…
Valence electronic structure of C60: Theoretical analysis of photoemission data
1993
Abstract We present a theoretical investigation of the valence band photoemission spectra of C 60 using the nonempirical valence effective Hamiltonian (VEH) method. The VEH-DOVS curves calculated for the C 60 molecule are found to be in excellent agreement with synchrotron-radiation photoemission spectra reported for C 60 films. A detailed interpretation of all the photoemission bands is performed in the light of the VEH results.
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…
Slow magnetic relaxation and water oxidation activity of dinuclear CoIICoIII and unique triangular CoIICoIICoIII mixed-valence complexes
2020
Construction of efficient multifunctional materials is one of the greatest challenges of our time. We herein report the magnetic and catalytic characterization of dinuclear [CoIIICoII(HL1)2(EtOH)(H2O)]Cl·2H2O (1) and trinuclear [CoIIICoII2(HL2)2(L2)Cl2]·3H2O (2) mixed valence complexes. Relevant structural features of the complexes have been mentioned to correlate with their magnetic and catalytic properties. Unique structural features, especially in terms of significant distortions around the CoII centre(s), prompted us to test both spin–orbit coupling (SOC) and zero field splitting (ZFS) methodologies for the systems. The positive sign of D values has been established from X-band EPR spec…
Electronic structure of adsorbed organic molecules
1997
We report on investigations of chiral organic molecules in the gas phase and physisorbed on graphite. The measurements were carried out by means of angle-resolving VUV photoelectron spectroscopy. The emission from specific orbitals in oriented molecules can be forbidden because of dipole selection rules. Due to the lack of certain features in the spectra, it was possible to determine the adsorption geometry of cyclohexanone and camphor as being with their ring system parallel to the surface. By comparison of gas-phase and adsorbate spectra of ethyl benzene derivatives, adsorption could be proved to be molecular without decomposition. For amino acids on graphite, the occurrence of characteri…
Feature Selection Approach based on Mutual Information and Partial Least Squares
2014
Feature selection technology can improve the modeling accuracy and reduce model’s complexity, especially for the high dimensional spectral data. Aim at this problem, feature selection approach based on mutual information (MI) and partial least square (PLS) is proposed in this paper. MI values between features and responsible variable are calculated, and the threshold value using to select final features is optimal selected based on PLS algorithm. The numbers of the latent values of the PLS and the threshold value of MI are selected according the modeling performance simultaneously. The experimental results based on the near-infrared spectrum show that the proposed approach has better perfor…
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 …
The FLuorescence EXplorer Mission Concept-ESA's Earth Explorer 8
2017
In November 2015, the FLuorescence EXplorer (FLEX) was selected as the eighth Earth Explorer mission of the European Space Agency. The tandem mission concept will provide measurements at a spectral and spatial resolution enabling the retrieval and interpretation of the full chlorophyll fluorescence spectrum emitted by the terrestrial vegetation. This paper provides a mission concept overview of the scientific goals, the key objectives related to fluorescence, and the requirements guaranteeing the fitness for purpose of the resulting scientific data set. We present the mission design at the time of selection, i.e., at the end of project phase Phase A/B1, as developed by two independent indus…
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.