Search results for "quantum [statistics]"
showing 10 items of 4295 documents
Theoretical study of the low‐lying states of trans‐1,3‐butadiene
1992
We present extensive ab initio calculations on the low‐lying electronic states of trans‐1,3‐butadiene within the multireference configuration interaction (MRCI) framework by selecting the configurations with a perturbative criterion. The X 1Ag ground state and 1 3Bu, 1 3Ag, 2 1Ag, and 1 1Bu valence excited states have been calculated at a fixed geometry. The results obtained are in good agreement with previous experimental and calculated values, and could help to understand polyene spectroscopy, photochemistry, and photophysics. The advantages of a MRCI method where the most important contributions to the total MRCI wave function, perturbatively selected, are treated variationally, and the …
Transverse-momentum-dependent Multiplicities of Charged Hadrons in Muon-Deuteron Deep Inelastic Scattering
2017
A semi-inclusive measurement of charged hadron multiplicities in deep inelastic muon scattering off an isoscalar target was performed using data collected by the COMPASS Collaboration at CERN. The following kinematic domain is covered by the data: photon virtuality $Q^{2}>1$ (GeV/$c$)$^2$, invariant mass of the hadronic system $W > 5$ GeV/$c^2$, Bjorken scaling variable in the range $0.003 < x < 0.4$, fraction of the virtual photon energy carried by the hadron in the range $0.2 < z < 0.8$, square of the hadron transverse momentum with respect to the virtual photon direction in the range 0.02 (GeV/$c)^2 < P_{\rm{hT}}^{2} < 3$ (GeV/$c$)$^2$. The multiplicities are pres…
Measuring Observable Quantum Contextuality
2016
Contextuality is a central property in comparative analysis of classical, quantum, and supercorrelated systems. We examine and compare two well-motivated approaches to contextuality. One approach (“contextuality-by-default”) is based on the idea that one and the same physical property measured under different conditions (contexts) is represented by different random variables. The other approach is based on the idea that while a physical property is represented by a single random variable irrespective of its context, the joint distributions of the random variables describing the system can involve negative (quasi-)probabilities. We show that in the Leggett-Garg and EPR-Bell systems, the two …
Spectral function for overoccupied gluodynamics from real-time lattice simulations
2018
We study the spectral properties of a highly occupied non-Abelian non-equilibrium plasma appearing ubiquitously in weak coupling descriptions of QCD matter. The spectral function of this far-from-equilibrium plasma is measured by employing linear response theory in classical-statistical real-time lattice Yang-Mills simulations. We establish the existence of transversely and longitudinally polarized quasiparticles and obtain their dispersion relations, effective mass, plasmon frequency, damping rate and further structures in the spectral and statistical functions. Our new method can be interpreted as a non-perturbative generalization of hard thermal loop (HTL) effective theory. We see indica…
The one loop gluon emission light cone wave function
2017
Light cone perturbation theory has become an essential tool to calculate cross sections for various small-$x$ dilute-dense processes such as deep inelastic scattering and forward proton-proton and proton-nucleus collisions. Here we set out to do one loop calculations in an explicit helicity basis in the four dimensional helicity scheme. As a first process we calculate light cone wave function for one gluon emission to one-loop order in Hamiltonian perturbation theory on the light front. We regulate ultraviolet divergences with transverse dimensional regularization and soft divergences with using a cut-off on longitudinal momentum. We show that when all the renormalization constants are comb…
Classical and Quantum Two-Dimensional Fluids in the Gibbs Ensemble
1994
We study the properties of model fluids in two spatial dimensions with Gibbs ensemble Monte Carlo (GEMC) techniques. In particular in the first part of the paper we study the entropy driven phase separation in case of a nonadditive symmetric hard disc fluid and locate by a combination of GEMC with finite size scaling techniques the critical line of nonadditivities as a function of the system density, which separates the mixing/demixing regions, we compare with a simple approximation. In the second part we successfully combine path integral Monte Carlo (PIMC) and GEMC techniques in order to locate the gas-liquid coexistence densities for a fluid with classical degrees of freedom and internal…
QM/MM Determination of Kinetic Isotope Effects for COMT-Catalyzed Methyl Transfer Does Not Support Compression Hypothesis
2004
Secondary alpha-D3 kinetic isotope effects calculated by the hybrid AM1/TIP3P/CHARMM method for the reaction of S-adenosylmethionine with catecholate anion in aqueous solution and catalyzed by rat liver catechol O-methyltransferase at 298 K are 0.94 and 0.85, respectively, in good accord with experiment. The large inverse effect for the enzymatic reaction is not due to compression but arises from significant increases in the stretching and bending force constants involving the isotopically substituted atoms of the transferring methyl group as between the reactant complex and the transition structure, larger than for the reaction in water.
DFT calculation of 1J(119Sn,13C) and 2J(119Sn,1H) coupling constants in di- and trimethyltin(IV) compounds
2008
We have tested several computational protocols, at the nonrelativistic DFT level of theory, for the calculation of 1J(119Sn, 13C) and 2J(119Sn, 1H) spin-spin coupling constants in di- and trimethyltin(IV) derivatives with various ligands. Quite a good agreement with experimental data has been found with several hybrid functionals and a double-zeta basis set for a set of molecules comprising tetra-, penta-, and hexa-coordinated tin(IV). Then, some of the protocols have been applied to the calculation of the 2J(119Sn, 1H) of the aquodimethyltin(IV) ion and dimethyltin(IV) complex with D-ribonic acid and to the calculation of 1J(119Sn, 13C) and 2J(119Sn, 1H) of the dimethyltin(IV)-glycylglycin…
Reversible switching of the electronic ground state in a pentacoordinated Cu(ii) complex.
2013
International audience; An easy reversible switching of the electronic ground state in a pentacoordinated copper(ii) complex is reported for the first time. The simple protonation of a carboxylic group in a Cu(ii) complex with a {dx(2)-y(2)}(1) electronic configuration leads to a flip of the ground electronic configuration from {dx(2)-y(2)}(1) to {dz(2)}(1) in the metal ion.
The Cauchy problem in hybrid metric-Palatini f(X)-gravity
2013
The well-formulation and the well-posedness of the Cauchy problem is discussed for {\it hybrid metric-Palatini gravity}, a recently proposed modified gravitational theory consisting of adding to the Einstein-Hilbert Lagrangian an $f(R)$ term constructed {\it \`{a} la} Palatini. The theory can be recast as a scalar-tensor one predicting the existence of a light long-range scalar field that evades the local Solar System tests and is able to modify galactic and cosmological dynamics, leading to the late-time cosmic acceleration. In this work, adopting generalized harmonic coordinates, we show that the initial value problem can always be {\it well-formulated} and, furthermore, can be {\it well-…