Search results for "COPE"
showing 10 items of 3215 documents
On the ‘expanded local mode’ approach applied to the methane molecule: isotopic substitution CH2D2←CH4
2011
On the basis of a compilation of the ‘expanded local mode’ model and the general isotopic substitution theory, sets of simple analytical relations between different spectroscopic parameters (harmonic frequencies, ωλ, anharmonic coefficients, x λμ, ro-vibrational coefficients, , different kinds of Fermi- and Coriolis-type interaction parameters) of the CH2D2 molecule are derived. All of them are expressed as simple functions of a few initial spectroscopic parameters of the mother, CH4, molecule. Test calculations with the derived isotopic relations show that, in spite of a total absence of initial information about the CH2D2 species, the numerical results of the calculations have a very good…
Unravelling the kinetics and molecular mechanism of the degenerate Cope rearrangement of bullvalene
2020
The kinetics and molecular mechanism of the gas phase degenerate Cope rearrangement (DCR) of bullvalene have been investigated by applying quantum mechanical calculations. Highly accurate energies (CBS-QB3 and CBS-APNO) and RRKM calculations were employed to study the kinetics and ‘fall-off’ behavior. It was found that the DCR of bullvalene (C3v) occurs through a bishomoaromatic transition structure (C2v) with an energy barrier of ∼49 kJ mol−1. The calculated activation energy and enthalpy were in good agreement with the available values in the literature, but lower than those of common Cope rearrangement; this result is related to the high stabilization energy due to the interaction of the…
Gold/Isophorone Interaction Driven by Keto/Enol Tautomerization
2016
The binding behavior of isophorone (C9H14O) to Au adatoms and clusters deposited on MgO/Ag(001) thin films is investigated by scanning tunneling microscopy (STM) and density functional theory (DFT). The STM data reveal the formation of various metal/organic complexes, ranging from Au1/isophorone pairs to larger Au aggregates with molecules bound to their perimeter. DFT calculations find the energetically preferred keto-isophorone to be unreactive toward gold, while the enol-tautomer readily binds to Au monomers and clusters. The interaction is governed by electrostatic forces between the hydroxyl group of the enol and negative excess charges residing on the ad-gold. The activation barrier b…
Tuning the Electronic Properties of the Dative N-B Bond with Associated O-B Interaction: Electron Localizability Indicator from X-Ray Wavefunction Re…
2016
Despite the immense growth in interest in difluoroborate dyes, the nature of the interactions of the boron atom within the N-BF2 -O kernel is not yet fully understood. Herein, a set of real-space bonding indicators is used to quantify the electronic characteristics of the dative N-B bond in difluoroborate derivatives. The atoms-in-molecules (AIM) partitioning scheme is complemented by the electron localizability indicator (ELI-D) approach, and both were applied to experimental and theoretical electron-density distributions (X-ray constrained wavefunction fitting vs. DFT calculations). Additionally, Fermi orbital analysis was introduced for small DFT models to support and extend the findings…
A Search for Ultra-high-energy Neutrinos from TXS 0506+056 Using the Pierre Auger Observatory
2020
Results of a search for ultra-high-energy neutrinos with the Pierre Auger Observatory from the direction of the blazar TXS 0506+056 are presented. They were obtained as part of the follow-up that stemmed from the detection of high-energy neutrinos and gamma rays with IceCube, Fermi-LAT, MAGIC, and other detectors of electromagnetic radiation in several bands. The Pierre Auger Observatory is sensitive to neutrinos in the energy range from 100 PeV to 100 EeV and in the zenith-angle range from θ = 60° to θ = 95°, where the zenith angle is measured from the vertical direction. No neutrinos from the direction of TXS 0506+056 have been found. The results were analyzed in three periods: One of 6 m…
IGR J17329-2731: The birth of a symbiotic X-ray binary
2018
We report on the results of the multiwavelength campaign carried out after the discovery of the INTEGRAL transient IGR J17329-2731. The optical data collected with the SOAR telescope allowed us to identify the donor star in this system as a late M giant at a distance of 2.7$^{+3.4}_{-1.2}$ kpc. The data collected quasi-simultaneously with XMM-Newton and NuSTAR showed the presence of a modulation with a period of 6680$\pm$3 s in the X-ray light curves of the source. This unveils that the compact object hosted in this system is a slowly rotating neutron star. The broadband X-ray spectrum showed the presence of a strong absorption ($\gg$10$^{23}$ cm$^{-2}$) and prominent emission lines at 6.4 …
LAI, FAPAR and FCOVER ground-truth map creation from FASat-C satellite imagery and in-situ measurements in Chimbarongo, Chile, for satellite products…
2016
[EN] In remote sensing, validation exercises are essential to ensure the quality of the products originated from satellite Earth observations. To assess the measurement uncertainty derived from satellite products, several ground field data from different ecosystems must be available for use. In the same order of importance, it is necessary to define data sampling and up-scaling methodologies to allow a suitable comparison between the ground data and the pixel size of the product. This paper shows the applied methodology used in the FP7 ImagineS project (Implementing Multi-scale Agricultural Indicators Exploiting Sentinels) to validate 10-days global LAI, FAPAR and vegetation cover products …
THEMIS: A Parameter Estimation Framework for the Event Horizon Telescope
2020
This is an open access article.-- Full list of authors: Broderick, Avery E.; Gold, Roman; Karami, Mansour; Preciado-López, Jorge A.; Tiede, Paul; Pu, Hung-Yi; Akiyama, Kazunori; Alberdi, Antxon; Alef, Walter; Asada, Keiichi; Azulay, Rebecca; Baczko, Anne-Kathrin; Baloković, Mislav; Barrett, John; Bintley, Dan; Blackburn, Lindy; Boland, Wilfred; Bouman, Katherine L.; Bower, Geoffrey C.; Bremer, Michael; Brinkerink, Christiaan D.; Brissenden, Roger; Britzen, Silke; Broguiere, Dominique; Bronzwaer, Thomas; Byun, Do-Young; Carlstrom, John E.; Chael, Andrew; Chatterjee, Shami; Chatterjee, Koushik; Chen, Ming-Tang; Chen, Yongjun; Cho, Ilje; Conway, John E.; Cordes, James M.; Crew, Geoffrey B.; Cu…
High spatio- temporal resolution land surface temperature mission - a copernicus candidate mission in support of agricultural monitoring
2018
International audience; Evolution in the Copernicus Space Component (CSC) is foreseen in the mid-2020s to meet priority Copernicus user needs not addressed by the existing infrastructure, and/or to reinforce services by monitoring capability in the thematic domains of CO 2 , polar, and agriculture/forestry. This evolution will be synergetic with the enhanced continuity of services for the next generation of CSC. The “High Spatio-Temporal Resolution Land Surface Temperature Monitoring (LSTM) Mission”, identified as one of the CSC Expansion High Priority Candidate Missions (HPCM), currently undergoes an ESA preparatory phase (phase A/B1) study to establish mission feasibility. The LSTM missio…
ARES. III. Unveiling the Two Faces of KELT-7 b with HST WFC3
2020
We present the analysis of the hot-Jupiter KELT-7b using transmission and emission spectroscopy from the Hubble Space Telescope (HST), both taken with the Wide Field Camera 3 (WFC3). Our study uncovers a rich transmission spectrum which is consistent with a cloud-free atmosphere and suggests the presence of H2O and H-. In contrast, the extracted emission spectrum does not contain strong absorption features and, although it is not consistent with a simple blackbody, it can be explained by a varying temperature-pressure profile, collision induced absorption (CIA) and H-. KELT-7 b had also been studied with other space-based instruments and we explore the effects of introducing these additiona…