Search results for "PERTURBATION"
showing 10 items of 811 documents
The internal rotational barrier of biphenyl studied with multiconfigurational second-order perturbation theory (CASPT2)
1995
A detailedab initio study of the molecular structure and rotational barriers of biphenyl has been performed. First, non-dynamical correlation effects involving the π system are taken into account at the CASSCF level. These wave functions are subsequently employed as reference functions in a multiconfigurational second-order perturbation treatment (CASPT2). The performance single-reference approaches is in addition analysed. The molecular geometries of biphenyl in twisted, coplanar, and perpendicular conformations have been optimized at the CASSCF level. A rotational angle of 44.3° is predicted for the minimum energy conformer in agreement with gas-phase electron diffraction data (44.4±1.2°)…
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…
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…
Deteriorated stabilization of walking in individuals with spastic cerebral palsy revealed by a simulated tripping perturbation
2014
Abstract. The aim of this study was to make use of a pr eviously introduced method of a simulated tripping perturbation to examine stability of walking in individuals with and with out cerebral palsy. This tripping perturbation is a forward-dynamics analys is, and it works so that in a subjec t-specific muscle-driven simulation of walking, created from experimental gait data, a force is applied to the swin g-foot, and resulting changes in the kinematics are observed. Here, changes in the fore-aft position of the trunk were analyzed. Subjects were 10 children with spastic diplegic cerebral palsy and eight un impaired children walking at their self-sel ected speed. Several tripping perturbati…
Analytic structure ofϕ4theory using light-by-light sum rules
2013
Abstract We apply a sum rule for the forward light-by-light scattering process within the context of the ϕ 4 quantum field theory. As a consequence of the sum rule a stringent causality criterion is presented and the resulting constraints are studied within a particular resummation of graphs. Such resummation is demonstrated to be consistent with the sum rule to all orders of perturbation theory. We furthermore show the appearance of particular non-perturbative solutions within such approximation to be a necessary requirement of the sum rule. For a range of values of the coupling constant, these solutions manifest themselves as a physical bound state and a K-matrix pole. For another domain …
Stability analysis of neutral systems with mixed time-varying delays and nonlinear perturbations
2009
In this paper, the problem of stability analysis for a class of neutral systems with mixed time-varying neutral, discrete and distributed delays and nonlinear perturbations are addressed. By introducing a novel Lyapunov-Krasovskii functional and combining the descriptor model transformation, the Leibniz-Newton formula, some free weighting matrices and a suitable change of variables, new sufficient conditions are established for the stability of the considered system, which are neutral-delay-dependent, discrete-delay-range-dependent and distributed-delay-dependent. The conditions are presented in terms of linear matrix inequalities (LMIs) and can be easily solved by existing convex optimizat…
Tropical Temperate Toughs over southern Africa : mechanisms and evolution in response to climate change (2010-2099)
2014
In the Southern Hemisphere, Southern Africa and the south-west Indian Ocean are one of the three preferred regions where interactions between the tropics and midlatitudes develop. This is the South Indian Convergence Zone (SICZ), where northwest-southeast oriented cloud bands form at the synoptic scale (between 3 and 5 days). These bands are mainly found during the austral summer and are commonly referred to as tropical temperate troughs (TTTs). This research aims at improving our knowledge related to TTTs, with a study on the dynamics associated with these systems, and an analysis of their possible evolution during the 21st century.The first part of this thesis aims at identifying favorabl…
The chemical bonds in CuH, Cu2, NiH, and Ni2 studied with multiconfigurational second order perturbation theory
1994
The performance of multiconfigurational second order perturbation theory has been analyzed for the description of the bonding in CuH, Cu2, NiH, and Ni2. Large basis sets based on atomic natural orbitals (ANOS) were employed. The effects of enlarging the active space and including the core‐valence correlation contributions have also been analyzed. Spectroscopic constants have been computed for the corresponding ground state. The Ni2 molecule has been found to have a 0+g ground state with a computed dissociation energy of 2.10 eV, exp. 2.09 eV, and a bond distance of 2.23 Å. The dipole moments of NiH and CuH are computed to be 2.34 (exp. 2.4±0.1) and 2.66 D, respectively. pou@uv.es ; merchan@…
Convergence of coupled cluster perturbation theory.
2016
The convergence of a recently proposed coupled cluster (CC) family of perturbation series [Eriksen, J. J. et al., J. Chem. Phys. 140, 064108 (2014)], in which the energetic difference between two CC models - a low-level parent and a high-level target model - is expanded in orders of the M{\o}ller-Plesset (MP) fluctuation potential, is investigated for four prototypical closed-shell systems (Ne, singlet methylene, distorted HF, and the fluoride anion) in standard and augmented basis sets. In these investigations, energy corrections of the various series have been calculated to high orders and their convergence radii determined by probing for possible front- and back-door intruder states, the…