Search results for "relativistic [quantum molecular dynamics]"

Halogen effect on structure and 13C NMR chemical shift of 3,6-disubstituted-N-alkyl carbazoles

2013

Structures of selected 3,6-dihalogeno-N-alkyl carbazole derivatives were calculated at the B3LYP/6-311++G(3df,2pd) level of theory, and their 13C nuclear magnetic resonance (NMR) isotropic shieldings were predicted using density functional theory (DFT). The model compounds contained 9H, N-methyl and N-ethyl derivatives. The relativistic effect of Br and I atoms on nuclear shieldings was modeled using the spin–orbit zeroth-order regular approximation (ZORA) method. Significant heavy atom shielding effects for the carbon atom directly bonded with Br and I were observed (~−10 and ~−30 ppm while the other carbon shifts were practically unaffected). The decreasing electronegativity of the haloge…

Verification of Radiative Transfer Schemes for the EHT

2020

Authors: Gold, Roman; Broderick, Avery E.; Younsi, Ziri; Fromm, Christian M.; Gammie, Charles F.; Mościbrodzka, Monika; Pu, Hung-Yi; Bronzwaer, Thomas; Davelaar, Jordy; Dexter, Jason; Ball, David; Chan, Chi-kwan; Kawashima, Tomohisa; Mizuno, Yosuke; Ripperda, Bart; Akiyama, Kazunori; Alberdi, Antxon; Alef, Walter; Asada, Keiichi; Azulay, Rebecca Baczko, Anne-Kathrin; Baloković, Mislav; Barrett, John; Bintley, Dan; Blackburn, Lindy; Boland, Wilfred; Bouman, Katherine L.; Bower, Geoffrey C.; Bremer, Michael; Brinkerink, Christiaan D.; Brissenden, Roger; Britzen, Silke; Broguiere, Dominique; Byun, Do-Young; Carlstrom, John E.; Chael, Andrew; Chatterjee, Koushik; Chatterjee, Shami; Chen, Ming-T…

Nuclear anapole moment interaction in BaF from relativistic coupled-cluster theory

2018

We present high accuracy relativistic coupled cluster calculations of the P-odd interaction coefficient $W_A$ describing the nuclear anapole moment effect on the molecular electronic structure. The molecule under study, BaF, is considered a promising candidate for the measurement of the nuclear anapole moment, and the preparation for the experiment is now underway [Altunas et al., Phys. Rev. Lett. 120, 142501 (2018)]. Influence of various computational parameters (size of the basis set, treatment of relativistic effects, and treatment of electron correlation) on the calculated $W_A$ coefficient is investigated and a recommended value of 147.7 Hz with an estimated uncertainty of 1.5% is prop…

TASCAを用いたCn, Nh, Fl化学実験のためのHg, Tl, PbのSiO2及びAu表面に対するオンライン化学吸着研究

2018

Online gas-solid adsorption studies with single atom quantities of Hg, Tl, and Pb on SiO$_{2}$ and Au surfaces were carried out using short-lived radioisotopes with half-lives in the range of 4-49 s. This is a model study to measure adsorption enthalpies of superheavy elements Cn, Nh, and Fl. The short-lived isotopes were produced and separated by the gas-filled recoil separator TASCA at GSI. The products were stopped in He gas, and flushed into gas chromatography columns made of Si detectors whose surfaces were covered by SiO$_{2}$ or Au. The short-lived Tl and Pb were successfully measured by the Si detectors with the SiO$_{2}$ surface at room temperature. On the other hand, the Hg did no…

Study of the reflection spectrum of the accreting neutron star GX 3+1 using XMM-Newton and INTEGRAL

2015

Broad emission features of abundant chemical elements, such as Iron, are commonly seen in the X-ray spectra of accreting compact objects and their studies can provide useful information about the geometry of the accretion processes. In this work, we focus our attention on GX 3+1, a bright, persistent accreting low mass X-ray binary, classified as an atoll source. Its spectrum is well described by an accretion disc plus a stable comptonizing, optically thick corona which dominates the X-ray emission in the 0.3-20 keV energy band. In addition, four broad emission lines are found and we associate them with reflection of hard photons from the inner regions of the accretion disc where doppler an…

General Relativistic Hydrodynamics and Magnetohydrodynamics: Hyperbolic Systems in Relativistic Astrophysics

2008

Relativistic coupled cluster calculations of the electronic structure of KrH+, XeH+ and RnH+

2012

Potential energy curves of NgH+ cations (Ng = Kr, Xe, Rn) were obtained by using four-component relativistic CCSD(T) coupled cluster calculations. Dissociation energies, equilibrium bond lengths, electronic properties, such as dipole moments and electric field gradients at the nuclei, and the related spectroscopic parameters of the electronic ground state have been determined. The results obtained for KrH+ and XeH+ are in good agreement with available experimental data, while those for RnH+ have been determined for the first time at this level of theory.

The hyperfine structure in the rotational spectra of bromofluoromethane: Lamb-dip technique and quantum-chemical calculations

2008

International audience; The hyperfine structure in the rotational spectra of six isotopic species of bromofluoromethane, namely CH2{79}BrF, CH2{81}BrF, CDH{79}BrF, CDH{81}BrF, CD2{79}BrF, and CD2{81}BrF, has been investigated using the Lamb-dip technique in the submillimeter-wave frequency range. Measurements as well as assignment procedures have been supported by high-level quantum-chemical calculations of the hyperfine parameters at the coupled-cluster level. For all species, the accuracy of the determined rotational and centrifugal distortion constants as well as the bromine quadrupole-coupling constants have been improved with respect to available literature data, whereas the full bromi…

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…

Treatment of scalar-relativistic effects on nuclear magnetic shieldings using a spin-free exact-two-component approach.

2013

A cost-effective treatment of scalar-relativistic effects on nuclear magnetic shieldings based on the spin-free exact-two-component theory in its one-electron variant (SFX2C-1e) is presented. The SFX2C-1e scheme gains its computational efficiency, in comparison to the four-component approach, from a focus on spin-free contributions and from the elimination of the small component. For the calculation of nuclear magnetic shieldings, the separation of spin-free and spin-dependent terms in the parent four-component theory is carried out here for the matrix representation of the Dirac equation in terms of a restricted-magnetically balanced gauge-including atomic orbital basis. The resulting spin…