Search results for "dipole"
showing 10 items of 982 documents
Analytic evaluation of the dipole Hessian matrix in coupled-cluster theory
2013
The general theory required for the calculation of analytic third energy derivatives at the coupled-cluster level of theory is presented and connected to preceding special formulations for hyperpolarizabilities and polarizability gradients. Based on our theory, we have implemented a scheme for calculating the dipole Hessian matrix in a fully analytical manner within the coupled-cluster singles and doubles approximation. The dipole Hessian matrix is the second geometrical derivative of the dipole moment and thus a third derivative of the energy. It plays a crucial role in IR spectroscopy when taking into account anharmonic effects and is also essential for computing vibrational corrections t…
Conformational mobility of thianthrene-5-oxide.
2005
[reaction: see text] Data on the apparent dipole moment of thianthrene-5-oxide (1) and (1)H NMR spectra in different solvents support the conformational mobility of 1, which flaps between two limit boat conformations with the sulfinyl group in pseudoequatorial and pseudoaxial positions, respectively. The conformational equilibrium of 1 occurs too fast for the (1)H NMR (500 MHz) time-scale even at -130 degrees C, and the equilibrium constant has not been determined. The apparent dipole moments of 1 in n-hexane and 1,4-dioxane and the (1)H NMR spectra of 1 and the model compounds cis- and trans-thianthrene-5,10-dioxides (2) and thianthrene (5) in different solvents and at various temperatures…
Pulsar spin-down luminosity: Simulations in general relativity
2014
Adopting our new method for matching general relativistic, ideal magnetohydrodynamics to its force-free limit, we perform the first systematic simulations of force-free pulsar magnetospheres in general relativity. We endow the neutron star with a general relativistic dipole magnetic field, model the interior with ideal magnetohydrodynamics, and adopt force-free electrodynamics in the exterior. Comparing the spin-down luminosity to its corresponding Minkowski value, we find that general relativistic effects give rise to a modest enhancement: the maximum enhancement for $n=1$ polytropes is $\sim 23\%$. Evolving a rapidly rotating $n=0.5$ polytrope we find an even greater enhancement of $\sim …
Magneto-elastic oscillations of neutron stars: exploring different magnetic field configurations
2012
We study magneto-elastic oscillations of highly magnetized neutron stars (magnetars) which have been proposed as an explanation for the quasi-periodic oscillations (QPOs) appearing in the decaying tail of the giant flares of soft gamma-ray repeaters (SGRs). We extend previous studies by investigating various magnetic field configurations, computing the Alfv��n spectrum in each case and performing magneto-elastic simulations for a selected number of models. By identifying the observed frequencies of 28 Hz (SGR 1900+14) and 30 Hz (SGR 1806-20) with the fundamental Alfv��n QPOs, we estimate the required surface magnetic field strength. For the magnetic field configurations investigated (dipole…
Electronic structure of the ytterbium monohydroxide molecule to search for axionlike particles
2021
Recently, the YbOH molecule has been suggested as a candidate to search for the electron electric dipole moment (eEDM), which violates spatial parity ($P$) and time-reversal ($T$) symmetries [I. Kozyryev and N. R. Hutzler, Phys. Rev. Lett. 119, 133002 (2017)]. In the present paper, we show that the same system can be used to measure coupling constants of the interaction of electrons and nucleus mediated by axionlike particles. The electron-nucleus interaction produced by the axion exchange can contribute to a $T,P$-violating EDM of the whole molecular system. We express the corresponding $T,P$-violating energy shift produced by this effect in terms of the axion mass and product of the axion…
QCD and Strongly Coupled Gauge Theories: Challenges and Perspectives
2014
We dedicate this document to the memory of Mikhail Polikarpov, who passed away in July 2013. Misha worked with us for decades as a convener of the “Confinement” section of the Quark Confinement and Hadron Spectrum Series. He guided and expanded the scientific discussion of that topic, inspiring and under taking new research avenues. From its initial conception, he supported the enterprise of this document and organized Sect. 8, writing the part on confinement himself. He attracted the XIth Conference on Quark Confinement and the Hadron Spectrum to St. Petersburg (September 8-12, 2014; see http://phys.spbu.ru/confxi.html). His warm and kind personality, his high sense of humor, his ideas in …
Color charge correlations in the proton at NLO: Beyond geometry based intuition
2021
Color charge correlators provide fundamental information about the proton structure. In this Letter, we evaluate numerically two-point color charge correlations in a proton on the light cone including the next-to-leading order corrections due to emission or exchange of a perturbative gluon. The non-perturbative valence quark structure of the proton is modelled in a way consistent with high-$x$ proton structure data. Our results show that the correlator exhibits startlingly non-trivial behavior at large momentum transfer or central impact parameters, and that the color charge correlation depends not only on the impact parameter but also on the relative transverse momentum of the two gluon pr…
Millimeter wave absorption by confined acoustic modes in CdSe/CdTe core-shell quantum dots
2007
International audience; Taking advantage of the specific core-shell charge separation structure in the CdSe/CdTe core-shell Type-II quantum dots (QDs), we experimentally observed the resonant-enhanced dipolar interaction between millimeter-wave (MMW) photons and their corresponding (l = 1) confined acoustic phonons. With proper choice of size, the absorption band can be tuned to desired frequency of MMW imaging. Exploiting this characteristic absorption, in a fiber-scanned MMW imaging system, we demonstrated the feasibility of CdSe/CdTe QDs as the contrast agents of MMW imaging.
Investigation of the hyperfine structure of weak atomic Vanadium lines by means of Fourier transform spectroscopy
2015
In continuation of our work on the investigation of the hyperfine structure (HFS) of atomic vanadium, we analyzed weak spectral lines in a Fourier transform spectrum that have not been investigated up to now. The main objective of this work was the determination of the magnetic dipole HFS constant A of the energy level at 15 103.784 cm−1, which was the only energy level with unknown A value up to the energy of 28 000 cm−1. Additionally, other gaps in the data of magnetic dipole HFS could be filled in. The spectrum of vanadium–argon plasma in a hollow cathode lamp is recorded in the spectral range from 12 500 to 26 000 cm−1 or 800 to 380 nm, respectively. The HFS of 42 weak atomic vanadium l…
Direct perturbation theory in terms of energy derivatives: scalar-relativistic treatment up to sixth order.
2011
A formulation of sixth-order direct perturbation theory (DPT) to treat relativistic effects in quantum-chemical calculations is presented in the framework of derivative theory. Detailed expressions for DPT6 are given at the Hartree-Fock level in terms of the third derivative of the energy with respect to the relativistic perturbation parameter defined as λ(rel)=c(-2). They were implemented for the computation of scalar-relativistic energy corrections. The convergence of the scalar-relativistic DPT expansion is studied for energies and first-order properties such as dipole moment and electric-field gradient within the series of the hydrogen halides (HX, X = F, Cl, Br, I, and At). Comparison …