Energies and hyperfine structures of the 1s22s2p 3Po state of Be-like ions with Z = 11–18

2017 ◽  
Vol 95 (8) ◽  
pp. 720-724 ◽  
Author(s):  
Kai Kai Li ◽  
Lin Zhuo ◽  
Chun Mei Zhang ◽  
Chao Chen ◽  
Bing Cong Gou
Keyword(s):  
Hyperfine Coupling ◽  
Reference Data ◽  
Correlation Method ◽  
Theoretical Data ◽  
Coupling Constants ◽  
Isoelectronic Sequence ◽  
Excitation Energies ◽  
First Order ◽  
Hyperfine Structures ◽  
Good Agreement

Nonrelativistic energies and wave functions of the 1s22s2p 3Po states of Be isoelectronic sequence (Z = 11–18) are calculated using the full core plus correlation method (FCPC). To obtain the accurate energy level, the relativistic corrections and mass polarization effect are included by using the first-order perturbation theory. The calculated excitation energies (relative to the 1s22s2 ground state) are compared with the experiment. Most of the calculated [Formula: see text] energies agree with the experiment to within a few inverse centimetres. The calculated hyperfine coupling constants are in good agreement with the latest theoretical data in the literature. Our results may provide valuable reference data for spectral analysis and identification in the future.

scholarly journals Energies, Fine Structures, and Hyperfine Structures of the 1s22snp  3P  (n=2–4) States for the Beryllium Atom

2012 ◽  
Vol 2012 ◽  
pp. 1-6 ◽  
Author(s):  
Chao Chen
Keyword(s):  
Excited States ◽  
Reference Data ◽  
Theoretical Calculations ◽  
Theoretical Method ◽  
Wave Functions ◽  
First Order ◽  
Fine Structures ◽  
Hyperfine Structures ◽  
Good Agreement ◽  
Atomic Parameters

Energies and wave functions of the 1s22snp  3P  (n=2–4) states for the beryllium atom are calculated with the full-core plus correlation wave functions. Fine structures and hyperfine structures are calculated with the first-order perturbation theory. For the 1s22s2p 3P state, the calculated energies, fine structure, and hyperfine structure parameters are in good agreement with the latest theoretical and experimental data in the literature; it is shown that atomic parameters of the low-lying excited states for the beryllium atom can be calculated accurately using this theoretical method. For the 1s22snp 3P (n=3,4) states, the present calculations may provide valuable reference data for future theoretical calculations and experimental measurements.

Systematic calculations of energy levels and transitions rates in Mo XXVIII

2020 ◽  
Vol 75 (8) ◽  
pp. 739-747
Author(s):  
Feng Hu ◽  
Yan Sun ◽  
Maofei Mei
Keyword(s):  
Energy Levels ◽  
Oscillator Strengths ◽  
Atomic Data ◽  
Data Sets ◽  
Electron Systems ◽  
Excitation Energies ◽  
Experimental Values ◽  
Qed Effects ◽  
Hyperfine Structures ◽  
Good Agreement

AbstractComplete and consistent atomic data, including excitation energies, lifetimes, wavelengths, hyperfine structures, Landé gJ-factors and E1, E2, M1, and M2 line strengths, oscillator strengths, transitions rates are reported for the low-lying 41 levels of Mo XXVIII, belonging to the n = 3 states (1s22s22p6)3s23p3, 3s3p4, and 3s23p23d. High-accuracy calculations have been performed as benchmarks in the request for accurate treatments of relativity, electron correlation, and quantum electrodynamic (QED) effects in multi-valence-electron systems. Comparisons are made between the present two data sets, as well as with the experimental results and the experimentally compiled energy values of the National Institute for Standards and Technology wherever available. The calculated values including core-valence correction are found to be in a good agreement with other theoretical and experimental values. The present results are accurate enough for identification and deblending of emission lines involving the n = 3 levels, and are also useful for modeling and diagnosing plasmas.

High Pressure Structural and Mechanical Properties of YBi and ScBi Compounds

2016 ◽  
Vol 1141 ◽  
pp. 39-43 ◽  
Author(s):  
Ashok K. Ahirwar ◽  
Mahendra Aynyas ◽  
Yeshvir Singh Panwar ◽  
Sankar P. Sanyal
Keyword(s):  
Phase Transition ◽  
Theoretical Study ◽  
Structural Phase ◽  
Theoretical Data ◽  
Second Order ◽  
Mechanical And Thermal Properties ◽  
First Order ◽  
Debye Temperatures ◽  
Phase Transition Pressure ◽  
Good Agreement

A theoretical study of first order pressure induced structural phase transition, mechanical and thermal properties of YBi and ScBi compounds have been investigated using the modified inter-ionic potential theory (MIPT), which parametrically includes the effect of coulomb screening. The calculated results of phase transition pressure of ScBi and YBi are agree well with the available theoretical data. We have also reported the second order elastic constants and Debye temperature of these compounds. Our calculated values of second order elastic constant C11, C12 and C44 are 128.4, 29.5, 30.2 GPa and 123.1, 29.7, 30.3 GPa for ScBi and YBi compounds respectively. These results are in good agreement with available theoretical data. We have also estimated Debye temperatures (θD) are 80K, 86K, for ScBi and YBi compounds respectively.

scholarly journals Performance of the DLPNO-CCSD and Recent DFT Methods in the Calculation of Isotropic and Dipolar Contributions to 14N Hyperfine Coupling Constants of Nitroxide Radicals

2021 ◽  
Author(s):  
Oleg Gromov
Keyword(s):  
Hyperfine Coupling ◽  
Coupling Constants ◽  
Density Functionals ◽  
Nitroxide Radicals ◽  
Dft Methods ◽  
Absolute Deviation ◽  
Anisotropic Hyperfine ◽  
Ccsd Method ◽  
Vibrational Correction ◽  
Good Agreement

Abstract In the present study, the performance of a set of density functionals: BP86, PBE, OLYP, BEEF, PBEpow, TPSS, SCAN, PBEGXPBE, M06L, MN15L, B3LYP, PBE0, mPW1PW, B97, BHandHLYP, mPW1PW, HSE06, B98, TPSS0, PBE1KCIS, SCAN0, M06, M06-2X, MN15, CAM-B3LYP, ωB97x, B2PLYP, and the B3LYP/N07D and PBE/N07D schemes in the calculation of the 14N anisotropic hyperfine coupling (HFC) constants of a set of 23 nitroxide radicals is evaluated. The results are compared with those obtained with the DLPNO-CCSD method and experimental HFC values. Harmonic contribution to the 14N HFC vibrational correction was calculated at the revPBE0/def2-TZVPP level and included in the evaluation. With the vibrational correction, the DLPNO-CCSD method yielded HFC values in good agreement with the experiment (MAD = 0.3 G for the dipole-dipole contribution and MAD = 0.8 G for the contact coupling contribution). The best DFT results are obtained using the M06 functional with mean absolute deviation (MAD) = 0.2 G for the dipole-dipole contribution and MAD = 0.7 G for the contact coupling contribution. In general, vibrational correction significantly improved most DFT functionals' performance but did not change its overall ranking.

HYPERFINE COUPLING CONSTANTS OF FLUORINATED BENZENE RADICAL CATIONS: A DFT B3LYP AND MP2 STUDY

2008 ◽  
Vol 07 (04) ◽  
pp. 879-887 ◽  
Author(s):  
HONG-YAN XIAO ◽  
YA-JUN LIU ◽  
WEI-HAI FANG ◽  
RUO-ZHUANG LIU ◽  
MASARU SHIOTANI
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Hyperfine Coupling ◽  
Radical Cations ◽  
Coupling Constants ◽  
Epr Spectra ◽  
Hyperfine Coupling Constants ◽  
First Time ◽  
Hyperfine Structures

The EPR spectra of a series of fluorinated benzene radical cations were first-time assigned by MP2//B3LYP quantum chemical calculations. Most of the calculated values are in agreement with the experimentally observed ones. The hyperfine structures of some cations with near-degenerated states were well assigned with the help of extra QCISD calculations.

scholarly journals 6Pe—6Po transitions in boron-like ions with Z = 8–13

2016 ◽  
Vol 94 (3) ◽  
pp. 283-289 ◽  
Author(s):  
Jian Zhang ◽  
Yan Sun ◽  
Cui Cui Sang ◽  
Shuo Yan ◽  
Wen Yi Li ◽  
...  
Keyword(s):  
Quantum Electrodynamics ◽  
Theoretical Data ◽  
Spectral Lines ◽  
Variation Method ◽  
Transition Rates ◽  
Isoelectronic Sequence ◽  
First Order ◽  
Relativistic Corrections ◽  
Qed Effects ◽  
Nuclear Charge Number

The energies, fine structure splittings, transition rates, and lifetimes of inner-shell excited sextet states 1s2s2p2nl, (n = 2–7; l = s, p, d) and 1s2p33p of the boron isoelectronic sequence (Z = 8–13) are investigated using the multi-configuration Rayleigh–Ritz variation method. The mass polarization effect and relativistic corrections are included by first-order perturbation theory. Configuration structures of the high-n inner-shell excited sextet series 6Se,o(m) and 6Pe,o(m) (m = 1–5) of boron-like Na6+ ion are assigned. The wavelengths and transition rates of electric-dipole transitions between 6Pe(m) and 6Po(m) (m = 1–5) states are calculated. The quantum electrodynamics (QED) effects and higher order relativistic corrections are also considered to obtain more accurate transition wavelengths. The predicted transition wavelengths agree well with the available theoretical and experimental data. The lifetimes for the inner-shell excited sextet states 6Pe(m) (m = 1–5) are also reported and discussed with the increase of nuclear charge number, Z. These theoretical data are useful for the identification of spectral lines in experiments and the design of XUV and soft X-ray lasers.

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 .

COMPUTER MODELING OF CHEMICAL EQUILIBRIUMS IN WO3–H2O SYSTEM

2017 ◽  
pp. 35-48 ◽  
Author(s):  
V.P. Bondarenko ◽  
O.O. Matviichuk
Keyword(s):  
Transition Temperature ◽  
Gas Phase ◽  
Single Phase ◽  
Reference Data ◽  
Maximum Amount ◽  
Reaction Products ◽  
Influence Of Temperature ◽  
Equilibrium Chemical ◽  
Program Data ◽  
Good Agreement

Detail investigation of equilibrium chemical reactions in WO3–H2O system using computer program FacktSage with the aim to establish influence of temperature and quantity of water on formation of compounds of H2WO4 and WO2(OH)2 as well as concomitant them compounds, evaporation products, decomposition and dissociation, that are contained in the program data base were carried out. Calculations in the temperature range from 100 to 3000 °С were carried out. The amount moles of water added to 1 mole of WO3 was varied from 0 to 27. It is found that the obtained data by the melting and evaporation temperatures of single-phase WO3 are in good agreement with the reference data and provide additionally detailed information on the composition of the gas phase. It was shown that under heating of 1 mole single-phase WO3 up to 3000 °С the predominant oxide that exist in gaseous phase is (WO3)2. Reactions of it formation from other oxides ((WO3)3 and (WO3)4) were proposed. It was established that compound H2WO4 is stable and it is decomposed on WO3 and H2O under 121 °C. Tungsten Oxide Hydrate WO2(OH)2 first appears under 400 °С and exists up to 3000 °С. Increasing quantity of Н2О in system leads to decreasing transition temperature of WO3 into both liquid and gaseous phases. It was established that adding to 1 mole WO3 26 mole H2O maximum amount (0,9044–0,9171 mole) WO2(OH)2 under temperatures 1400–1600 °С can be obtained, wherein the melting stage of WO3 is omitted. Obtained data also allowed to state that that from 121 till 400 °С WO3–Н2O the section in the О–W–H ternary system is partially quasi-binary because under these temperatures in the system only WO3 and Н2O are present. Under higher temperatures WO3–Н2O section becomes not quasi-binary since in the reaction products WO3 with Н2O except WO3 and Н2O, there are significant amounts of WO2(OH)2, (WO3)2, (WO3)3, (WO3)4 and a small amount of atoms and other compounds. Bibl. 12, Fig. 6, Tab. 5.

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