Search results for "basis"

When the Grafting of Double Decker Phthalocyanines on Si(100)-2 × 1 Partly Affects the Molecular Electronic Structure

2016

International audience; A combined X-ray photoelectron spectroscopy (XPS), scanning tunneling microscopy (STM), and density functional theory (DFT) study has been performed to characterize the adsorbate interaction of lutetium biphthalocyanine (LuPc2) molecules on the Si(100)-2 × 1 surface. Large molecule–substrate adsorption energies are computed and are found to compete with the molecule–molecule interactions of the double decker molecules. A particularly good matching between STM images and computed ones confirms the deformation of the molecule upon the absorption process. The comparison between DFT calculations and XP spectra reveals that the electronic distribution in the two plateaus …

A coupled discontinuous Galerkin-Finite Volume framework for solving gas dynamics over embedded geometries

2021

Author(s): Gulizzi, Vincenzo; Almgren, Ann S; Bell, John B | Abstract: We present a computational framework for solving the equations of inviscid gas dynamics using structured grids with embedded geometries. The novelty of the proposed approach is the use of high-order discontinuous Galerkin (dG) schemes and a shock-capturing Finite Volume (FV) scheme coupled via an $hp$ adaptive mesh refinement ($hp$-AMR) strategy that offers high-order accurate resolution of the embedded geometries. The $hp$-AMR strategy is based on a multi-level block-structured domain partition in which each level is represented by block-structured Cartesian grids and the embedded geometry is represented implicitly by a…

Comparison of different theory models and basis sets in the calculation of 13C NMR chemical shifts of natural products.

2004

The influence of the calculation method in mimicking experimental 13C NMR chemical shifts of 15 low-polarity natural products singularly containing 10–20 carbon atoms was investigated by employing different quantum chemistry approaches and basis sets, both in the preliminary geometry optimizations and in the following single-point 13C GIAO calculations of the NMR chemical shifts. The geometries of the involved species were optimized at the PM3, HF, B3LYP and mPW1PW91 levels whereas the 13C NMR parameters were determined at the HF, B3LYP and mPW1PW91 levels. Different combinations of basis sets were also tested. The consistency and efficiency of the considered combinations of geometry optimi…

Bezskuteczność umowy według ius ad rem z art. 59 k.c

2015

Vibrational Spectrum of HXeSH revisited : Combined computational and experimental study

2020

Vibrational spectrum of HXeSH embedded in low-temperature matrix is experimentally studied. To support the spectrum interpretation, anharmonic vibrational analysis is performed using different models and basis sets and the data is compared with previous experimental and theoretical analyses. Computations of overtones and combination modes allowed for new band assignments. The HXeSH molecule exhibits high anharmonicity similarly as other molecules from the noble-gas hydride family. Comparison of the employed computational methods shows once again that the modelling of the noble-gas compounds faces theoretical challenges to yield quantitatively reliable results. peerReviewed

Shape staggering of midshell mercury isotopes from in-source laser spectroscopy compared with density-functional-theory and Monte Carlo shell-model c…

2019

Neutron-deficient Hg177-185 isotopes were studied using in-source laser resonance-ionization spectroscopy at the CERN-ISOLDE radioactive ion-beam facility in an experiment combining different detection methods tailored to the studied isotopes. These include either α-decay tagging or multireflection time-of-flight gating for isotope identification. The endpoint of the odd-even nuclear shape staggering in mercury was observed directly by measuring for the first time the isotope shifts and hyperfine structures of Hg177-180. Changes in the mean-square charge radii for all mentioned isotopes, magnetic dipole, and electric quadrupole moments of the odd-A isotopes and arguments in favor of I=7/2 s…

Prowadzenie pozarolniczej działalności gospodarczej jako tytuł ubezpieczeń społecznych - wybrane zagadnienia

2021

Prowadzenie pozarolniczej działalności gospodarczej stanowi szczególny tytuł ubezpieczeń społecznych. Wynika to z faktu, że w zakresie podlegania ubezpieczeniom społecznym wyłącznie przedsiębiorcy (spośród wszystkich osób prowadzących pozarolniczą działalność) posiadają uprawnienia do okresowego wyłączenia obowiązku ubezpieczeń społecznych oraz zawieszenia wykonywania działalności gospodarczej, nie tylko z powodu sprawowania osobistej opieki nad dzieckiem. Z kolei w sferze opłacania składek na ubezpieczenia społeczne istnieją trzy sposoby ustalania podstawy wymiaru składek z tego tytułu (podstawa zwykła, preferencyjna i uzależniona od dochodu). Ogólnie należy stwierdzić, że prowadzenie poza…

The existence of solutions for the modified (p(x), q(x))-Kirchhoff equation

2022

We consider the Dirichlet problem-Delta(Kp)(p(x))u(x) - Delta(Kq)(q(x))u(x) = f(x, u(x), del u(x)) in Omega, u vertical bar(partial derivative Omega) = 0,driven by the sum of a p(x)-Laplacian operator and of a q(x)-Laplacian operator, both of them weighted by indefinite (sign-changing) Kirchhoff type terms. We establish the existence of weak solution and strong generalized solution, using topological tools (properties of Galerkin basis and of Nemitsky map). In the particular case of a positive Kirchhoff term, we obtain the existence of weak solution (= strong generalized solution), using the properties of pseudomonotone operators.

Correspondence between generalized binomial field states and coherent atomic states

2008

We show that the N-photon generalized binomial states of electromagnetic field may be put in a bijective mapping with the coherent atomic states of N two-level atoms. We exploit this correspondence to simply obtain both known and new properties of the N-photon generalized binomial states. In particular, an over-complete basis of these binomial states and an orthonormal basis are obtained. Finally, the squeezing properties of generalized binomial state are analyzed.

Localized surface plasmon resonance in silver nanoparticles: Atomistic first-principles time-dependent density-functional theory calculations

2015

We observe using ab initio methods that localized surface plasmon resonances in icosahedral silver nanoparticles enter the asymptotic region already between diameters of 1 and 2 nm, converging close to the classical quasistatic limit around 3.4 eV. We base the observation on time-dependent density-functional theory simulations of the icosahedral silver clusters Ag$_{55}$ (1.06 nm), Ag$_{147}$ (1.60 nm), Ag$_{309}$ (2.14 nm), and Ag$_{561}$ (2.68 nm). The simulation method combines the adiabatic GLLB-SC exchange-correlation functional with real time propagation in an atomic orbital basis set using the projector-augmented wave method. The method has been implemented for the electron structure…