Search results for " clusters"
showing 10 items of 1091 documents
Quantitative prediction of gas-phase F19 nuclear magnetic shielding constants
2008
Benchmark calculations of (19)F nuclear magnetic shielding constants are presented for a set of 28 molecules. Near-quantitative accuracy (ca. 2 ppm deviation from experiment) is achieved if (1) electron correlation is adequately treated by employing the coupled-cluster singles and doubles (CCSD) model augmented by a perturbative correction for triple excitations [CCSD(T)], (2) large (uncontracted) basis sets are used, (3) gauge-including atomic orbitals are used to ensure gauge-origin independence, (4) calculations are performed at accurate equilibrium geometries [obtained from CCSD(T)/cc-pVTZ calculations correlating all electrons], and (5) vibrational averaging and temperature corrections…
Quantitative prediction of gas-phase N15 and P31 nuclear magnetic shielding constants
2010
High-level ab initio benchmark calculations of the (15)N and (31)P NMR chemical shielding constants for a representative set of molecules are presented. The computations have been carried out at the Hartree-Fock self-consistent field (HF-SCF), density functional theory (DFT) (B-P86 and B3-LYP), second-order Moller-Plesset perturbation theory (MP2), coupled cluster singles and doubles (CCSD), and CCSD augmented by a perturbative treatment of triple excitations [CCSD(T)] level of theory using basis sets of triple zeta quality or better. The influence of the geometry, the treatment of electron correlation, as well as basis set and zero-point vibrational effects on the shielding constants are d…
First Principles Calculations of Atomic and Electronic Structure of Ti3+Al- and Ti2+Al-Doped YAlO3
2021
M.G.B. appreciates support from the Chongqing Recruitment Program for 100 Overseas Innovative Talents (grant no. 2015013), the Program for the Foreign Experts (grant no. W2017011), Wenfeng High-end Talents Project (grant no. W2016-01) offered by the Chongqing University of Posts and Telecommunications (CQUPT), Estonian Research Council grant PUT PRG111, European Regional Development Fund (TK141), and NCN project 2018/31/B/ST4/00924. This study was supported by a grant from Latvian Research Council No. LZP-2018/1-0214 (for AIP). Institute of Solid State Physics, University of Latvia as the Center of Excellence has received funding from the European Union’s Horizon 2020 Framework Program H202…
Spin State and Ligand Dissociation in [CpCoL2] Complexes (L = PH3, H2C=CH2): A Computational Study
1999
International audience; The relative energies of [CpCoL] compounds (L = PH3, H2C=CH2) were calculated at the DFT/B3LYP level of theory. The triplet spin state was found to be favored over the singlet by between 33.0 and 21.0 kcal mol−1 for both fixed and optimized geometries. The basis set size was found to be important for the energy calculations, particularly when the energetics of ligand dissociation was examined. The role of the triplet spin state in facilitating the ligand dissociation process is discussed.
Asymmetries in the momentum distributions of electrons stripped by a XUV chirped pulse in the presence of a laser field
2012
The ionization of hydrogen by a chirped XUV pulse in the presence of a few cycle infrared laser pulse has been investigated. The electron momentum distribution has been obtained by treating the interaction of the atom with the XUV radiation at the first order of the time-dependent perturbation theory and describing the emitted electron through the Coulomb-Volkov wavefunction. The results of the calculations agree with the ones found by solving numerically the time-dependent Schr¨odinger equation. It has been found that depending on the delay between the pulses the combined effect of the XUV chirp and of the steering action on the infrared field brings about asymmetries in the electron momen…
Determination of dissociation energies by use of energy-dependent decay pathway branching ratios
2001
Abstract We present a method for the determination of dissociation energies of polyatomic systems that undergo sequential fragmentation with energy-dependent decay pathway branching. It allows to experimentally determine the dissociation energy of any polyatomic system that shows such fragmentation behaviour without the need for a specific modelling of the system or of its fragmentation process, thus eliminating several systematic errors of traditional methods. The new method has been applied to the sequential fragmentation of Au+14 and Au+16. The resulting dissociation energies are highly accurate and in good agreement with model-free values based on rates of sequential decays.
The reduction of fire and explosion risks in a cuboidal tank making use of a system of vertical grounding rods
1996
The paper presents calculation results of the electric field in a cuboidal tank provided with a system of vertical grounding rods.
Isospin mixing and in-beam study of non-yrast states in Co-56
2018
En el presente trabajo hemos estudiado la reacción de fusión-evaporación 56Fe(p,n gamma)56Co con un haz incidente de protones de 10 MeV en el Maier-Leibnitz-Laboratory (MLL) de la Technische Universität München (TUM, Alemania). Los rayos gamma emitidos en la desexcitación del núcleo impar-impar 56Co fueron medidos "in-beam" con cuatro detectores triples de germanio de alta resolución MINIBALL. El experimento proveyó excelentes datos en las coincidencias gamma-gamma. Un total de 223 transiciones gamma han sido observadas y colocadas en el esquema de niveles del 56Co, de las cuales 169 son gammas observadas por primera vez. Un total de 77 estados excitados han sido observador: 37 de ellos era…
"Table 1" of "The cosmic ray proton plus helium energy spectrum measured by the ARGO-YBJ experiment in the energy range 3-300 TeV"
2016
Proton plus helium flux measured at $5.0 \times 10^4$ GeV.
A Two-Stage Reconstruction of Microstructures with Arbitrarily Shaped Inclusions
2020
The main goal of our research is to develop an effective method with a wide range of applications for the statistical reconstruction of heterogeneous microstructures with compact inclusions of any shape, such as highly irregular grains. The devised approach uses multi-scale extended entropic descriptors (ED) that quantify the degree of spatial non-uniformity of configurations of finite-sized objects. This technique is an innovative development of previously elaborated entropy methods for statistical reconstruction. Here, we discuss the two-dimensional case, but this method can be generalized into three dimensions. At the first stage, the developed procedure creates a set of black synthetic …