Spectroscopic study of EUV and SXR spectral lines with partition function and level population of W LVI

2021 ◽  
Author(s):  
Rinku Sharma ◽  
Richa Paijwar
Keyword(s):  
Partition Function ◽  
Excited States ◽  
Extreme Ultraviolet ◽  
Energy Levels ◽  
Calculated Data ◽  
Spectral Lines ◽  
Thermodynamic Quantities ◽  
Excitation Energies ◽  
Relative Population ◽  
Higher Excited States

We present comprehensive and elaborate study of W LVI (K-likeW55+) by using multi-configuration Dirac-Fock method (MCDF). We have included relativistic corrections, QED (Quantum electrodynamics) and Breit corrections in our computation. We have reported energy levels and radiative data for multipole transitions i.e. electric dipole (E1), electric quadrupole (E2), magnetic dipole (M1) and magnetic quadrupole (M2) within lowest 142 fine structure levels and predicted soft x-ray transition (SXR) and extreme ultraviolet transitions (EUV) from higher excited states to ground state. We have compared our calculated data with energy levels compiled by NIST and other available results in literature and small discrepancies found with them are discussed. Since only few lowest levels are only available in the literature, therefore for checking excitation energies of higher excited states, we have performed same calculations with distorted wave method. Furthermore, we have also provided relative population for first five excited states, partition function and thermodynamic quantities for both W LVI and studied their variations with temperature. We believe that our reported new atomic data of W LVI may be useful in identification and analysis of spectral lines from various astrophysical and fusion plasma sources and also beneficial in plasma modeling.

Spectroscopic study of EUV and SXR transitions of Cs XXV

2018 ◽  
Vol 96 (8) ◽  
pp. 871-877
Author(s):  
Arun Goyal ◽  
Indu Khatri ◽  
Narendra Singh ◽  
Sunny Aggarwal ◽  
A.K. Singh ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Extreme Ultraviolet ◽  
Energy Levels ◽  
Spectral Lines ◽  
Atomic Data ◽  
Distorted Wave ◽  
Fusion Plasma ◽  
Excitation Energies ◽  
X Ray ◽  
Plasma Research

We report an extensive and elaborate theoretical study of atomic data for Cs XXV by using multi-configuration Dirac–Fock method and calculated energy levels for the lowest 110 fine structure levels. We have presented the radiative data for electric and magnetic dipole (E1, M1) and quadrupole (E2, M2) transitions among lowest 110 levels. We have made comparisons of our calculated excitation energies with theoretically calculated and experimentally observed energy levels. We have studied the effect of correlation by introducing more configurations in our calculations. We have also computed energy levels by performing similar relativistic distorted wave calculations using Flexible Atomic Code. Additionally, we have also provided new atomic data for Cs XXV and identified extreme ultraviolet and soft X-ray spectral lines with gA spectra for E1 and M2 transitions, which are not published elsewhere in the literature. We believe that our results may be beneficial in fusion plasma research and applications.

Partition function and thermodynamic quantities with atomic data of Ag XLIV

2021 ◽  
Author(s):  
Ravinder Kumar ◽  
Narendra Singh ◽  
Arun Goyal
Keyword(s):  
Partition Function ◽  
Extreme Ultraviolet ◽  
Energy Levels ◽  
Electric Quadrupole ◽  
Atomic Data ◽  
Thermodynamic Quantities ◽  
Laser Applications ◽  
Hartree Fock ◽  
Magnetic Quadrupole ◽  
Temperature Ranges

In this work, the atomic parameters of Ag XLIV are examined and evaluated by implementing GRASP2K package with Multi-Configuration Dirac-Hartree-Fock (MCDHF) method for the calculation of wave-functions. We have listed fine structure energy levels of the lowest 170 levels with radiative data for multipole moments such as electric dipole (E1), electric quadrupole (E2), magnetic dipole (M1) and magnetic quadrupole (M2) transitions lie under the region of Extreme Ultraviolet (EUV) and Soft X-ray (SXR) for Ag XLIV from the ground state within the lowest 170 levels. We have compared our results GRASP2K and FAC results with theoretical results available in literature for some levels. Additionally, we have also calculated partition function and thermodynamic quantities for temperature ranges from 104K to 107K. We believe that our presented details and data may be beneficial not only in plasma modeling but also in imaging of nanostructure as well as in medicine, semiconductors and EUV and SXR laser applications.

Evaluation of Luminescence Decay Measurements Probed on Pure and Doped Pt(IV) Hexahalogeno Complexes. II. Molecular Properties Obtained from Temperature Dependent Lifetime Curves

1997 ◽  
Vol 52 (5) ◽  
pp. 447-456
Author(s):  
Ingo Biertümpel ◽  
Hans-Herbert Schmidtke
Keyword(s):  
Excited States ◽  
Ground State ◽  
Energy Levels ◽  
Decay Rates ◽  
Rate Equations ◽  
Temperature Dependent ◽  
Lifetime Measurements ◽  
Thermally Activated ◽  
Ground State Energies ◽  
Higher Excited States

Abstract Lifetime measurements down to nearly liquid helium temperatures are used for determining energy levels and transition rates between excited levels and relaxations into the ground state. Energies are obtained from temperature dependent lifetimes by fitting experimental curves to model functions pertinent for thermally activated processes. Rates are calculated from solutions of rate equations. Similar parameters for pure and doped Pt(IV) hexahalogeno complexes indicate that excited levels largely belong to molecular units. Some of the rates between excited states are only somewhat larger than decay rates into the ground state, which is a consequence of the polyexponential decay measured also at low temperature (2 K). In the series of halogen complexes, the rates between spinorbit levels resulting from 3T1g increase from fluorine to bromine, although energy splittings become larger. Due to the decreasing population of higher excited states in this series, K^PtFö shows a tri-exponential, K2PtCl6 a bi-exponential and FoPtBr6 a mono-exponential decay. In the latter case the population density of higher excited states relaxes so fast that emission occurs primarily from the lowest excited Γ3(3T1g) level. Phase transitions and emission from chromophores on different sites can also be observed.

DFT/MRCI calculations on the excited states of porphyrin, hydroporphyrins, tetrazaporphyrins and metalloporphyrins

2001 ◽  
Vol 05 (03) ◽  
pp. 225-232 ◽  
Author(s):  
ANDREAS B. J. PARUSEL ◽  
STEFAN GRIMME
Keyword(s):  
Excited States ◽  
Density Functional ◽  
Significant Contribution ◽  
Electronic Absorption Spectra ◽  
Blue Shift ◽  
Oscillator Strengths ◽  
Excitation Energies ◽  
Functional Theory ◽  
Intense Color ◽  
Higher Excited States

A combination of density functional theory and multi-reference configuration interaction methods (DFT/MRCI) has been applied to the calculation of electronic absorption spectra in a series of porphyrin-type molecules. The calculated excitation energies and oscillator strengths for free-base porphyrin ( PH 2) are in excellent agreement with experiment for both lower and higher excited states which are characterized by a significant contribution of double excitations (>20%). The 41 B 2 u , 41 B 3 u , and 51 B 2 u states are assigned to the L-band and the 71 B 3 u state to the M-band. The results for the hydroporphyrins chlorin ( CH 2) and bacteriochlorin ( BH 2) are in agreement with the experimentally observed increase in intensity for the Q-bands relative to PH 2. For BH 2 we predict a red shift of the Q x -band (0.2 eV) and a blue shift of the B-band (0.5–0.7 eV) in comparison to both PH 2 and CH 2. For porphyrazine ( PzH 2) and the commercial pigment phthalocyanine ( PcH 2) the calculated oscillator strengths of the Q- and B-bands are of comparable size explaining the intense color of PcH 2. For the metalloporphyrins with magnesium ( PMg ) and zinc ( PZn ), the x- and y-polarized components of the Q- and B-bands collapse, due to the higher D4 h symmetry of the molecules. The calculations reproduce the slight, experimentally observed increase in the oscillator strength of the Q-band and the decrease for the B-band. These effects are ascribed to the electropositive nature of the metals relative to hydrogen. Except for the Q-bands, which are adequately described by the 'four-orbital model,' it is essential to account for excitations outside the four frontier orbitals as well as double and triple excitations for accurate reproduction of experimental data. We compare our results both with experiment and, where available, recent first-principle SAC-CI, MRMP, and TDDFT calculations.

Atomic structure calculations and study of EUV and SXR spectral lines in Cu-like ions

2016 ◽  
Vol 94 (9) ◽  
pp. 839-852
Author(s):  
Arun Goyal ◽  
Indu Khatri ◽  
Narendra Singh ◽  
A.K. Singh ◽  
Rinku Sharma ◽  
...  
Keyword(s):  
Quantum Electrodynamics ◽  
Cell Biology ◽  
Extreme Ultraviolet ◽  
Energy Levels ◽  
Electron Excitation ◽  
Spectral Lines ◽  
Atomic Data ◽  
Atomic Structure Calculations ◽  
Structure Calculations ◽  
Good Agreement

In the present work, we provide a most extensive and detailed study of highly ionized Cu-like ions and diagnose extreme ultraviolet (EUV) and soft X-ray (SXR) transitions with N-shell electron excitation to M-shell and higher shells. We have determined energy levels and lifetimes for lowest 27 fine-structure levels by adopting multiconfiguration Dirac–Fock (MCDF) with the inclusion of quantum electrodynamics (QED) as well as Breit corrections as a first-order perturbation theory. We have also reported complete radiative data for strong electric dipole transitions within lowest 27 levels. We have compared our calculated results with theoretically calculated and experimentally measured results available in the literature, to measure the credibility and genuineness of our results, and achieve good agreement. Further, because of insufficiency of adequate and complete atomic data for higher levels of highly ionized Cu-like ions in the literature, we have performed other equivalent parallel calculations by implementing fully relativistic distorted wave flexible atomic code (FAC) to ensure the accuracy of our results. Additionally, we have also presented transition wavelengths of Nα transitions of high-Z Cu-like ions by using Moseley’s law. We believe that the large amount of atomic data presented in this paper may be useful in fusion and astrophysical plasma and in several applications, especially in lithography and cell biology.

scholarly journals Cis–trans isomerism modulates the magnetic relaxation of dysprosium single-molecule magnets

2016 ◽  
Vol 7 (6) ◽  
pp. 3632-3639 ◽  
Author(s):  
Jianfeng Wu ◽  
Julie Jung ◽  
Peng Zhang ◽  
Haixia Zhang ◽  
Jinkui Tang ◽  
...  
Keyword(s):  
Excited States ◽  
Single Molecule ◽  
Magnetic Relaxation ◽  
Energy Levels ◽  
Single Molecule Magnets ◽  
Higher Excited States

The rotation of the coordinating plane of the square-antiprismatic environment induces a magnetic relaxation path through higher excited states, offering a new way to modulate the geometries of lanthanides to facilitate magnetic relaxation climbing up to higher energy levels.

PROPERTIES OF ENERGY SPECTRA OF MOLECULAR CRYSTALS INVESTIGATED BY NONLINEAR THEORY

2006 ◽  
Vol 20 (30) ◽  
pp. 1923-1933 ◽  
Author(s):  
XIAO-FENG PANG ◽  
HUAI-WU ZHANG
Keyword(s):  
Excited States ◽  
Energy Levels ◽  
Molecular Crystals ◽  
Energy Spectra ◽  
Characteristic Parameters ◽  
Energy Bands ◽  
Discrete Nonlinear Schrödinger Equation ◽  
Quantum Energy ◽  
Experimental Values ◽  
Higher Excited States

We calculate the quantum energy spectra of molecular crystals, such as acetanilide, by using discrete nonlinear Schrodinger equation, containing various interactions, appropriate to the systems. The energy spectra consist of many energy bands, in each energy band there are a lot of energy levels including some higher excited states. The result of energy spectrum is basically consistent with experimental values obtained by infrared absorption and Raman scattering in acetanilide and can also explain some experimental results obtained by Careri et al. Finally, we further discuss the influences of variously characteristic parameters on the energy spectra of the systems.

STUDY ON PROPERTIES OF ENERGY SPECTRA OF THE MOLECULAR CRYSTALS

2006 ◽  
Vol 20 (18) ◽  
pp. 2505-2515 ◽  
Author(s):  
XIAO-FENG PANG ◽  
XIANG-RONG CHEN
Keyword(s):  
Raman Scattering ◽  
Nonlinear Vibration ◽  
Excited States ◽  
Infrared Absorption ◽  
Energy Levels ◽  
Molecular Crystals ◽  
Energy Spectra ◽  
Discrete Nonlinear Schrödinger Equation ◽  
Experimental Values ◽  
Higher Excited States

The energy-spectra of nonlinear vibration of molecular crystals such as acetanilide have been calculated by using discrete nonlinear Schrödinger equation appropriate to the systems, containing various interactions. The energy levels including higher excited states are basically consistent with experimental values obtained by infrared absorption and Raman scattering in acetanilide. We further give the features of distribution of the energy-spectra for the acetanilide. Using the energy spectra we also explained well experimental results obtained by Careri et al..

Energy Levels and Electromagnetic Transition of 90-94mo Nuclei Using Ibm-1

2020 ◽  
pp. 149-152
Keyword(s):  
Experimental Data ◽  
Transition Probability ◽  
Energy Levels ◽  
Dynamical Symmetry ◽  
Interacting Boson Model ◽  
Excitation Energies ◽  
Electromagnetic Transition ◽  
Boson Model ◽  
Energy States ◽  
Good Agreement

The energy states for the J , b , ɤ bands and electromagnetic transitions B (E2) values for even – even molybdenum 90 – 94 Mo nuclei are calculated in the present work of "the interacting boson model (IBM-1)" . The parameters of the equation of IBM-1 Hamiltonian are determined which yield the best excellent suit the experimental energy states . The positive parity of energy states are obtained by using IBS1. for program for even 90 – 94 Mo isotopes with bosons number 5 , 4 and 5 respectively. The" reduced transition probability B(E2)" of these neuclei are calculated and compared with the experimental data . The ratio of the excitation energies of the 41+ to 21+ states ( R4/2) are also calculated . The calculated and experimental (R4/2) values showed that the 90 – 94 Mo nuclei have the vibrational dynamical symmetry U(5). Good agreement was found from comparison between the calculated energy states and electric quadruple probabilities B(E2) transition of the 90–94Mo isotopes with the experimental data .

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