Article
Optics
M. Chomski, B. Furmann, J. Ruczkowski, M. Suski, D. Stefanska
Summary: In this study, measurements of Lande g(J) factors for certain electronic levels of the holmium atom were conducted using laser spectroscopy. A total of 69 spectral lines of holmium were investigated, leading to the determination of g(J) factors for 15 levels of odd-parity configurations and 18 levels of even-parity configurations for the first time.
JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER
(2021)
Article
Optics
M. Chomski, M. Suski, S. Wilman, B. Furmann, J. Ruczkowski, D. Stefanska
Summary: This work presents the measurements of Lande g(j) factors for 18 electronic levels of the holmium atom. The Zeeman spectra of the hyperfine structure were observed using laser spectroscopy in a hollow cathode discharge lamp, and the corresponding factors were determined for 33 spectral lines of holmium. For 12 odd-parity levels of Ho I and one even-parity level, these factors were determined for the first time.
JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER
(2022)
Article
Physics, Multidisciplinary
Hans Staerkind, Kasper Jensen, Jorg H. Mueller, Vincent O. Boer, Esben T. Petersen, Eugene S. Polzik
Summary: By accurately measuring the transitions between extreme angular-momentum states of the cesium D2 line, we have overcome a major obstacle for accurate high-field optical magnetometry. We obtained very precise measurements of the linear and quadratic magnetic field dependence, characterized by the coefficients γ1 and γ2, which have potential applications in medical MRI, fusion reactors, and particle accelerators.
Article
Optics
M. Suski, B. Furmann, M. Chomski, J. Ruczkowski, D. Stefanska, S. Mieloch
Summary: In this study, experimentally determined values of Lande gJ factors for 20 odd-parity electronic levels of atomic terbium are presented. The Zeeman splitting of the hyperfine structure was investigated using laser induced fluorescence in a hollow cathode discharge lamp in a constant magnetic field. All values were determined for the first time based on the analysis of 32 spectral lines in the wavelength range between 492 and 609 nm. Additionally, the gJ factors for 15 even-parity energy levels reported in the literature were verified.
JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER
(2022)
Article
Optics
S. Wilman, M. Klempka, M. Elantkowska, J. Ruczkowski
Summary: We present the results of semi-empirical calculations for the fine and hyperfine structures of the odd-parity level system of the holmium ion, using all available data. A parametric analysis was performed for 5 configurations, taking into account the second-order effects of perturbation theory. The predicted energies, Lande g(J) factors, and hfs constants for unknown levels are listed.
JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER
(2022)
Article
Materials Science, Multidisciplinary
Dhia Elhak Salhi, Sirine Ben Nasr, Soumaya Manai, Haikel Jelassi
Summary: This study calculated various parameters of the He-like oxygen ion using different methods, showing high accuracy and facilitating the identification of spectral lines, with comparison to other data for validation purposes.
RESULTS IN PHYSICS
(2021)
Article
Physics, Particles & Fields
R. Santorelli, E. Sanchez Garcia, P. Garcia Abia, D. Gonzalez-Diaz, R. Lopez Manzano, J. J. Martinez Morales, V. Pesudo, L. Romero
Summary: The study investigated the time-resolved spectroscopy of gaseous argon VUV/UV scintillation, revealing unique features contrary to general assumptions and exploring emission properties under varying pressure and electric fields. The analysis found the dominant component of the scintillation to be in a wider wavelength range than previously thought, shedding light on potential new particle identification techniques.
EUROPEAN PHYSICAL JOURNAL C
(2021)
Article
Chemistry, Analytical
Eldar P. Magomedbekov, Aleksei O. Merkushkin, Alexander V. Obruchikov, Veronika S. Pokalchuk
Summary: Currently, a method using radioactive isotopes on activated carbon is widely used at nuclear power plants to purify air flows from radioactive noble gases. This paper determines the Henry constants for the adsorption of argon, krypton, and xenon from air streams on activated carbons under dynamic conditions. The study reveals a linear relationship between the logarithm of the Henry constant and the inverse temperature. It also highlights the discrepancies between the Henry constants calculated from dynamic adsorption and static experiments, emphasizing the importance of considering these differences in the design of gas purification systems and adsorption schemes for noble radioactive gases.
JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY
(2022)
Article
Optics
Jesse S. Schelfhout, John J. McFerran
Summary: Relativistic multiconfiguration Dirac-Hartree-Fock calculations were conducted for different states of neutral ytterbium, evaluating mass- and field-shift parameters and hyperfine interaction. Isotope shifts were estimated by multiple means to predict clock-line frequencies, with implications for nonlinear tests and signatures beyond the standard model.
Article
Chemistry, Multidisciplinary
Zhipeng Ke, Daniel M. Dawson, Sharon E. Ashbrook, Michael Buhl
Summary: An efficient protocol for calculating C-13 pNMR shifts in Cu(ii) paddlewheel dimer-based metal-organic frameworks is proposed. This protocol involves simplified structural models, optimized using GFN2-xTB, and computes NMR and EPR parameters using CAM-B3LYP. The calculated pNMR shifts are sensitive to temperature and can be used to predict the temperature dependence of experimental results.
Article
Chemistry, Inorganic & Nuclear
Jan Novotny, Lukas Jeremias, Patrick Nimax, Stanislav Komorovsky, Ivo Heinmaa, Radek Marek
Summary: Nuclear magnetic resonance (NMR) spectroscopy of paramagnetic molecules provides detailed information about their molecular and electron-spin structure. The research conducted a detailed experimental and theoretical NMR study of compounds of Cr(III) and Cu(II) coordinated with substituted acetylacetonate (acac) ligands in the solid state. The study observed extremely paramagnetically deshielded C-13 NMR resonances for these compounds for the first time, and demonstrated a significant influence of crystal packing on NMR shifts in the solid state.
INORGANIC CHEMISTRY
(2021)
Article
Chemistry, Physical
Kunqi Gao, Rui Zhao, Li Sheng
Summary: This study predicted a noble gas compound with a triple bond between xenon and transition metal osmium using quantum-chemical calculations, and analyzed properties such as bond length, bond composition, and dissociation energy barrier.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Laura C. Motta, Jochen Autschbach
Summary: A study was conducted on a large set of neptunium compounds with different oxidation states to investigate the Mossbauer isomer shift. The study used wave function calculations and density matrix renormalization group algorithms to understand covalency in f-elements complexes. The researchers found that the calculations produced different orbital overlocalization errors for low and high Np oxidation states. Attempts to mitigate the errors using large active spaces were only partially successful, highlighting the need for explicit treatment of dynamic correlation. CASPT2 calculations performed well, and a rational active space selection proved beneficial for determining the optimal reference wave function.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Chemistry, Physical
Aleksander Jaworski, Niklas Hedin
Summary: Electronic structure calculations are crucial for interpreting NMR spectra from paramagnetic systems. This study assessed different calculation methods for hyperfine coupling constants and proposed a computationally tractable alternative that can accurately predict induced paramagnetic NMR shifts.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Physics, Multidisciplinary
Shikha Rathi, Lalita Sharma
Summary: Large scale calculations were performed for the energy levels, transition rates, oscillator strengths, lifetimes, hyperfine interaction constants, Lande gJ factors, and isotope shift factors of He-like Sc XX ion. The calculations were carried out using the general-purpose relativistic atomic structure package (GRASP2018) based on the fully relativistic multiconfiguration Dirac-Fock (MCDF) method. The results were compared with the NIST database and other theoretical and experimental works, and showed excellent agreement. A significant portion of the results in this study are reported for the first time.
Article
Optics
Neelam Shukla, Priti, Lalita Sharma, Rajesh Srivastava
EUROPEAN PHYSICAL JOURNAL D
(2019)
Article
Optics
S. Bharti, L. Sharma, B. K. Sahoo, P. Malkar, R. Srivastava
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
(2019)
Article
Optics
Swati Bharti, Lalita Sharma, Rajesh Srivastava
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
(2020)
Article
Optics
Dibyendu Mahato, Lalita Sharma, Rajesh Srivastava
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
(2020)
Article
Spectroscopy
Dibyendu Mahato, Lalita Sharma, Rajesh Srivastava
Summary: The study calculated cross sections for electron and positron scattering from acetylene using the optical model potential method. The charge cloud of acetylene was represented through Gaussian wavefunctions, and a complex optical potential was obtained for the Schrodinger equation. The results showed good agreement with previous theoretical and experimental data, demonstrating the method's applicability.
JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA
(2021)
Article
Optics
Dibyendu Mahato, Lalita Sharma, Saumyashree Baral, Subhasish Saha, Jobin Jose, Rajesh Srivastava
Summary: This study presents a detailed investigation on the elastic scattering of electrons from krypton (Kr) and xenon (Xe) atoms in C-60 potentials. The Dirac equations are solved to obtain scattering amplitudes and cross section results under different conditions.
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
(2022)
Article
Optics
Viktoria Roman, Aleksandr Gomonai, Lalita Sharma, Aloka Kuma Sahoo, Anna N. Gomonai
Summary: This study investigates the electron-impact excitation and transitions of various energy levels through experimental and theoretical approaches. Effective cross sections are obtained using relativistic distorted wave (RDW) calculations. The results show that the cross sections of these transitions vary with energy, and the cascade transitions significantly contribute to the cross section of the resonance wavelength.
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
(2022)
Article
Physics, Multidisciplinary
Shikha Rathi, Lalita Sharma
Summary: Large scale calculations were performed for the energy levels, transition rates, oscillator strengths, lifetimes, hyperfine interaction constants, Lande gJ factors, and isotope shift factors of He-like Sc XX ion. The calculations were carried out using the general-purpose relativistic atomic structure package (GRASP2018) based on the fully relativistic multiconfiguration Dirac-Fock (MCDF) method. The results were compared with the NIST database and other theoretical and experimental works, and showed excellent agreement. A significant portion of the results in this study are reported for the first time.
Article
Physics, Atomic, Molecular & Chemical
Pooja Malker, Lalita Sharma
Summary: This study investigates electron impact excitation of dipole allowed transitions in the extreme ultraviolet range for the germanium isoelectronic sequence Te-20(+)-Cd-16(+). The calculated excitation cross sections and provided fitting parameters for the excitation rate coefficients offer significant data support for plasma modeling.
Article
Physics, Atomic, Molecular & Chemical
Aloka Kumar Sahoo, Lalita Sharma
Summary: This study presents a detailed investigation of electron impact excitation of Xe7+ to Xe10+ ions, comparing calculated results with experimental and theoretical data, calculating cross sections, and determining rate coefficients for plasma physics applications.
Article
Physics, Atomic, Molecular & Chemical
Dibyendu Mahato, Lalita Sharma, Rajesh Srivastava
Summary: In this study, a detailed analysis of positron impact elastic scattering from methane and silane was conducted using a model potential consisting of static and polarization potentials. The molecular orbitals were expressed as a linear combination of Gaussian atomic orbitals, and a correlation polarization potential was added to construct the model potential. By solving the Schrodinger equation utilizing the model potential, the scattering amplitude was obtained in terms of phase shifts, and differential, integrated, and total cross sections were calculated and compared with previous measurements and theoretical calculations.
Article
Physics, Atomic, Molecular & Chemical
Dibyendu Mahato, Lalita Sharma, Rajesh Srivastava
Proceedings Paper
Optics
S. Bharti, L. Sharma, R. Srivastava
31ST INTERNATIONAL CONFERENCE ON PHOTONIC, ELECTRONIC AND ATOMIC COLLISIONS (ICPEAC XXXI)
(2020)
Article
Optics
Neelam Shukla, Bindiya Arora, Lalita Sharma, Rajesh Srivastava