Search results for "basi"
showing 10 items of 12854 documents
Spin-orbit ZORA and four-component Dirac-Coulomb estimation of relativistic corrections to isotropic nuclear shieldings and chemical shifts of noble …
2015
Hartree-Fock and density functional theory with the hybrid B3LYP and general gradient KT2 exchange-correlation functionals were used for nonrelativistic and relativistic nuclear magnetic shielding calculations of helium, neon, argon, krypton, and xenon dimers and free atoms. Relativistic corrections were calculated with the scalar and spin-orbit zeroth-order regular approximation Hamiltonian in combination with the large Slater-type basis set QZ4P as well as with the four-component Dirac-Coulomb Hamiltonian using Dyall's acv4z basis sets. The relativistic corrections to the nuclear magnetic shieldings and chemical shifts are combined with nonrelativistic coupled cluster singles and doubles …
Dynamic Polarizability and Higher-Order Electric Properties of Fluorene, Carbazole, and Dibenzofuran
2019
Static electric properties, from the dipole moment to the second-hyperpolarizability tensor γ, of the 3-membered, isoelectronic ring molecules, fluorene (FL), carbazole (CR), and dibenzofuran (DBF), have been calculated at various levels of approximation. The electron correlation effects have been included at the coupled-cluster (CC) level, using CCSD and CC2 versions of the method. DFT calculations with the CAM-B3LYP functional have also been performed, and the results are compared to the CC values. The electric property-tailored Pol basis set and its more compact Z3Pol version have been employed in all static calculations. Differences between dipole polarizability values computed at the P…
Calculation of electronic g-tensors using coupled cluster theory.
2009
A scheme for the calculation of the electronic g-tensor at the coupled cluster (CC) level is presented. The reported implementation employs an effective one-electron spin-orbit operator, allows the inclusion of arbitrary excitations in the cluster operator, and offers various options concerning the treatment of orbital relaxation and choice of reference determinants. In addition, the use of gauge-including atomic orbitals (GIAOs) is possible to overcome the gauge origin problem. Benchmark calculations for the NH ((3)Sigma(-)) radical reveal the importance of electron correlation effects for the accurate prediction of the g-shift as well as the slow basis set convergence of such calculations…
Bond Dissociation Energies for Diatomic Molecules Containing 3d Transition Metals: Benchmark Scalar-Relativistic Coupled-Cluster Calculations for 20 …
2017
Benchmark scalar-relativistic coupled-cluster calculations for dissociation energies of the 20 diatomic molecules containing 3d transition metals in the 3dMLBE20 database ( J. Chem. Theory Comput. 2015 , 11 , 2036 ) are reported. Electron correlation and basis set effects are systematically studied. The agreement between theory and experiment is in general satisfactory. For a subset of 16 molecules, the standard deviation between computational and experimental values is 9 kJ/mol with the maximum deviation being 15 kJ/mol. The discrepancies between theory and experiment remain substantial (more than 20 kJ/mol) for VH, CrH, CoH, and FeH. To explore the source of the latter discrepancies, the …
The first example of cofacial bis(dipyrrins)
2016
International audience; Two series of cofacial bis(dipyrrins) were prepared and their photophysical properties as well as their bimolecular fluorescence quenching with C-60 were investigated. DFT and TDDFT computations were also performed as a modeling tool to address the nature of the fluorescence state and the possible inter-chromophore interactions. Clearly, there is no evidence for such interactions and the bimolecular quenching of fluorescence, in comparison with mono-dipyrrins, indicates that C-60-bis(dipyrrin) contacts occur from the outside of the "mouth" of the cofacial structure.
Budyko’s Based Method for Annual Runoff Characterization across Different Climatic Areas: an Application to United States
2018
Runoff data knowledge is of fundamental importance for a wide range of hydrological, ecological, and socioeconomic applications. The reconstruction of annual runoff is a fundamental task for several activities related to water resources management, especially for ungauged basins. At catchment scales, the Budyko's framework provides an extremely useful and, in some cases, accurate estimation of the long-term partitioning of precipitation into evapotranspiration and runoff as a function of the prevailing climatic conditions. Recently the same long-term partitioning rules have been successfully used to describe water partitioning also at the annual scale and calculate the annual runoff distrib…
Neocomian to early Aptian syn-rift evolution of the normal to oblique-rifted North Gabon Margin (Interior and N'Komi Basins).
2009
18 pages; International audience; The North Gabon coastal rift basins consist of a set of 130–150 long-segment asymmetrically tilted half grabens (Interior Basin) and 000–020 short-segment en échelon half grabens (N'Komi Basin) separated by 040–060 major transverse faults. Tectono-sedimentary analysis of field and subsurface data reveals the control exerted by extensional tectonism over continental sedimentation. During Berriasian to early Barremian times, uniform uniaxial 040–060 extension was responsible for the stretching of the brittle upper crust over a 100-km wide domain. During late Barremian–early Aptian times, the main locus of extension stepped westward resulting in severe end-rif…
Middle Jurassic–Early Cretaceous tectono-sedimentary evolution of the southwestern Iberian Basin (central Spain): Major palaeogeographical changes in…
2019
Abstract The Middle Jurassic-Early Cretaceous tectono-sedimentary evolution of the southwestern part of the intraplate Iberian Basin (Spain) was mostly controlled by the Alto Tajo-Montes Universales (ATMU) and Landete-Teruel (LT) faults. During the Middle Jurassic, the ATMU fault separated a western area dominated by shallow marine carbonates, and an eastern area with open marine facies. During the Bathonian-Callovian, the area located to the west of the ATMU fault and north of the LT fault (Cuenca domain) was progressively exposed, and remained uplifted until the late Barremian. A widespread unconformity with a variable gap around the Callovian to mid-Oxfordian has been related to the onse…
Changements environnementaux survenant à la limite Oligocène/Miocène du bassin des Limagnes (Massif central, France).
2018
16 pages; International audience; Continental environments are very sensitive to climatic variations. A unique opportunity to study the climate changes around the Oligocene/Miocene boundary is offered by the Limagne graben Basin (France) where this stage boundary is well constrained by fossils. Indeed, some localities of the Limagne Graben Basin are so rich in mammal remains that they have become a European reference for mammal biostratigraphy. The dominant sedimentary facies of the lacustrine deposits in the northern part of the Limagne Graben Basin are composed of poorly cemented marls and calcarenites containing various plants and animals remains (e.g. algae, fish bones and teeth, gastro…
A geological field trip to the Côte d'Ivoire-Ghana transform margin
1998
Abstract During the Equanaute survey (June 1992), fourteen submersible dives were performed between 4950 and 2250 m water depths across the southern slope of the Cote d'Ivoire-Ghana Marginal Ridge (CIGMR), in the eastern Equatorial Atlantic. The CIGMR, a high-standing topographic marginal ridge along the Cote d'Ivoire-Ghana transform margin, is believed to result from a complex structural evolution due to the specific wrench-related rifting between Western Equatorial Africa and Northeastern Brazil, in Early Cretaceous times. In this paper we report and discuss geological observations made during dives, and sample analyses to resolve the lithology, paleoenvironmental conditions, age and orig…