Search results for "basi"

Rotational spectra of isotopic species of silyl fluoride. Part II: theoretical and empirical equilibrium structure

2010

Abstract The equilibrium structure of silyl fluoride, SiH 3 F, has been reinvestigated using both theoretical and experimental data. With respect to the former, quantum-chemical calculations at the coupled-cluster level have been employed together with extrapolation to the basis set limit, consideration of higher excitations in the cluster operator, and inclusion of core correlation as well as relativistic corrections ( r (Si–F) = 1.5911 A, r (Si–H) = 1.4695 A, and ∠FSiH = 108.30°). A semi-experimental equilibrium structure has been determined based on the available rotational constants for the various isotopic species of silyl fluoride ( 28 SiH 3 F, 28 SiD 3 F, 29 SiH 3 F, 29 SiD 3 F, 30 S…

δ18O values of coexisting brachiopods and fish: Temperature differences and estimates of paleo–water depths

1998

To estimate vertical thermal gradients and paleo–water depths to marine platforms we present a new method based on the difference between δ 18 O values of contemporaneous brachiopod carbonate and fish phosphate. Present-day marine fauna of well-known ecology from the surface to the sea floor record isotopic temperatures that agree with measured temperatures. We predict distributions of isotopic data that result from sampling strategy, basin morphology, and fauna ecology and discuss limitations. Application of the method to the Jurassic Paris-London basin gives vertical thermal variations of up to 14 °C associated with depths varying from a few meters to 170 ± 30 m. The estimated depths are …

Interpretation of the electronic absorption spectrum of free base porphin by using multiconfigurational second-order perturbation theory

1998

Abstract Multiconfigurational second-order perturbation (CASPT2) calculations have been performed on the low-lying optically allowed valence excited states of the free base porphin molecule in order to assign the four lowest bands of the spectrum. The low-lying triplet states have also been characterized. A basis set of the atomic natural orbital type of split-valence plus polarization quality for first-row atoms has been employed. Polarization functions are important for an accurate description of the transitions. These CASPT2 results provide a consistent picture of the experimental spectrum. Each band of the spectrum up to 4.5 eV is composed of a pair of states, which become degenerate in…

Resveratrol in Experimental Models and Humans

2018

Abstract The search for natural compounds with beneficial activity for health has been one of the great challenges since men are aware of their survival. Many elixirs and ointments have been tested as the possible treatment or remedy for diseases or even death. In traditional medicine, compounds with biological activities have been used in humans. Among them, resveratrol (RSV) is, currently, one of the most studied natural compounds by modern science. To study this polyphenol we have a series of very useful tools that allow us to investigate from molecular targets, to signaling pathways in which it is involved, as well as effects on pathologies and even health and longevity. In this chapter…

Comparison of the molecular structure and spectra of benzene and borazine

1970

Ab initio SCF MO and CI calculations for two different gaussian basis sets are carried out for the isoelectronic molecules benzene C6H6 and borazine B3N3H3 in order to investigate the effect of increasing the flexibility in the representation of their respective π systems. In the process it is found from comparison of orbital charge density contour diagrams and inner shell orbital energies of borazine with analogous data for other systems that the BN bonds of this compound are considerably less polar (B+N−) than that of ammonia borane BNH6 (B−N+). CI calculations employing the larger basis set produce generally better agreement with the experimental transition energies of benzene than do th…

Excited State N−H Tautomer Selectivity in the Singlet Energy Transfer of a Zinc(II)-Porphyrin-Truxene-Corrole Assembly

2017

International audience; An original corrole-containing polyad for S-1 energy transfer, in which one zinc(II)-porphyrin donor is linked to two free-base corrole acceptors by a truxene linker, is reported. This polyad exhibits a rapid zinc(II)-porphyrin*free-base corrole transfer (4.83x10(10)s(-1); 298K), even faster than the tautomerization in the excited state processes taking advantage of the good electronic communication provided by the truxene bridge. Importantly, the energy transfer process shows approximately 3-fold selectivity for one corrole N-H tautomer over the other even at low temperature (77K). This selectivity is due to the difference in the J-integral being effective in both t…

Le chiese basiliane della Sicilia orientale

2008

Vanhempien kausaaliattribuutioiden yhteys lapsen koulumenestykseen

2000

Climate change of Benin for the period 1950-2010 and its impact on surface water.

2016

6 pages; International audience; In West Africaand Benin in particular, variability / climate change affects the availability of surface water resources. Thus,this study aims to analyze the rainfall field of Benin from the fifty three (53) meteorological stations from 1950to 2010 and to detect the rainfall amounts and the average temperature of six synoptic stations and thehydrometric stations of Niger river in, Benin, Pendjari, Ouémé, Mono and Couffo. From the analysis a trend ofdeclining precipitation and of rising temperatures have been highlighted. This decrease is more pronounced inthe Sudanese area (north of 8 ° N) and in the sub-equatorial area (south of 8 ° N). This decrease of prec…

Evidence for a link between the Atlantic Multidecadal Oscillation and annual asthma mortality rates in the US

2019

AbstractAn association between climatic conditions and asthma mortality has been widely assumed. However, it is unclear whether climatic variations have a fingerprint on asthma dynamics over long time intervals. The aim of this study is to detect a possible correlation between climatic indices, namely the Atlantic Multidecadal Oscillation and Pacific Decadal Oscillation, and asthma mortality rates over the period from 1950 to 2015 in the contiguous US. To this aim, an analysis of non-stationary and non-linear signals was performed on time series of US annual asthma mortality rates, AMO and PDO indices to search for characteristic periodicities. Results revealed that asthma death rates evalu…