CI-MBPT and Intensity-Based Lifetime Calculations for Th II

Savukov, Igor Mykhaylovych

doi:10.3390/atoms8040087

Title: CI-MBPT and Intensity-Based Lifetime Calculations for Th II

Abstract

Lifetime calculations of Th II J = 1.5 and 2.5 odd states are performed with configuration–interaction many-body perturbation theory (CI-MBPT). For many J = 2.5 states, lifetimes are quite accurate, but two pairs of J = 2.5 odd states and many groups of J = 1.5 states are strongly mixed, making theoretical predictions unreliable. To solve this problem, a method based on intensities is used. To relate experimental intensities to lifetimes, two parameters, one an overall coefficient of proportionality for transition rates and one temperature of the Boltzmann distribution of populations, are introduced and fitted to minimize the deviation between theoretical and intensity-derived lifetimes. For strongly mixed groups of states, the averaged lifetimes obtained from averaged transition rates were used instead of individual lifetimes in the fit. Close agreement is obtained. Then intensity branching ratios are used to extract individual lifetimes for the strongly mixed states. The resulting lifetimes are compared to available directly measured lifetimes and reasonable agreement is found, considering limited accuracy of intensity measurements. The method of intensity-based lifetime calculations with fit to theoretical lifetimes is quite general and can be applied to many complex atoms where strong mixing between multiple states exists.

Authors:

^[1]

Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

Publication Date:: Tue Dec 01 00:00:00 EST 2020

Research Org.:: Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

Sponsoring Org.:: USDOE National Nuclear Security Administration (NNSA); USDOE Laboratory Directed Research and Development (LDRD) Program

OSTI Identifier:: 1807848

Report Number(s):: LA-UR-20-28610
Journal ID: ISSN 2218-2004; TRN: US2212843

Grant/Contract Number:: 89233218CNA000001; 20180125ER

Resource Type:: Accepted Manuscript

Journal Name:: Atoms

Additional Journal Information:: Journal Volume: 8; Journal Issue: 4; Journal ID: ISSN 2218-2004

Publisher:: MDPI

Country of Publication:: United States

Language:: English

Subject:: 74 ATOMIC AND MOLECULAR PHYSICS; actinides; radiative lifetimes; CI-MBPT; Th II

Citation Formats


                    Savukov, Igor Mykhaylovych. CI-MBPT and Intensity-Based Lifetime Calculations for Th II.  United States: N. p., 2020. 
Web.  doi:10.3390/atoms8040087.

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                    Savukov, Igor Mykhaylovych. CI-MBPT and Intensity-Based Lifetime Calculations for Th II.  United States.  https://doi.org/10.3390/atoms8040087

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                    Savukov, Igor Mykhaylovych. Tue .  
"CI-MBPT and Intensity-Based Lifetime Calculations for Th II".  United States.  https://doi.org/10.3390/atoms8040087.  https://www.osti.gov/servlets/purl/1807848.

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@article{osti_1807848,

  title        = {CI-MBPT and Intensity-Based Lifetime Calculations for Th II},

  author       = {Savukov, Igor Mykhaylovych},

  abstractNote = {Lifetime calculations of Th II J = 1.5 and 2.5 odd states are performed with configuration–interaction many-body perturbation theory (CI-MBPT). For many J = 2.5 states, lifetimes are quite accurate, but two pairs of J = 2.5 odd states and many groups of J = 1.5 states are strongly mixed, making theoretical predictions unreliable. To solve this problem, a method based on intensities is used. To relate experimental intensities to lifetimes, two parameters, one an overall coefficient of proportionality for transition rates and one temperature of the Boltzmann distribution of populations, are introduced and fitted to minimize the deviation between theoretical and intensity-derived lifetimes. For strongly mixed groups of states, the averaged lifetimes obtained from averaged transition rates were used instead of individual lifetimes in the fit. Close agreement is obtained. Then intensity branching ratios are used to extract individual lifetimes for the strongly mixed states. The resulting lifetimes are compared to available directly measured lifetimes and reasonable agreement is found, considering limited accuracy of intensity measurements. The method of intensity-based lifetime calculations with fit to theoretical lifetimes is quite general and can be applied to many complex atoms where strong mixing between multiple states exists.},

  doi          = {10.3390/atoms8040087},

  journal      = {Atoms},

  number       = 4,

  volume       = 8,

  place        = {United States},

  year         = {Tue Dec 01 00:00:00 EST 2020},

  month        = {Tue Dec 01 00:00:00 EST 2020}

}

Copy to clipboard

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Works referenced in this record:

Experimental oscillator strengths in Th II
journal, January 2002

Nilsson, H.; Zhang, Z. G.; Lundberg, H.
Astronomy & Astrophysics, Vol. 382, Issue 1
DOI: 10.1051/0004-6361:20011597

Relativistic configuration interaction plus linearized-coupled-cluster calculations of $U^{2 +}$ energies, $g$ factors, transition rates, and lifetimes
journal, November 2015

Savukov, I.; Safronova, U. I.; Safronova, M. S.
Physical Review A, Vol. 92, Issue 5
DOI: 10.1103/PhysRevA.92.052516

Calculation of parity non-conservation in thallium
journal, July 1987

Dzuba, V. A.; Flambaum, V. V.; Silvestrov, P. G.
Journal of Physics B: Atomic and Molecular Physics, Vol. 20, Issue 14
DOI: 10.1088/0022-3700/20/14/005

Configuration-interaction plus many-body-perturbation-theory calculations of Si i transition probabilities, oscillator strengths, and lifetimes
journal, February 2016

Savukov, I. M.
Physical Review A, Vol. 93, Issue 2
DOI: 10.1103/PhysRevA.93.022511

Relativistic all-order calculations of Th, ${Th}^{+}$ , and ${Th}^{2 +}$ atomic properties
journal, September 2014

Safronova, M. S.; Safronova, U. I.; Clark, Charles W.
Physical Review A, Vol. 90, Issue 3
DOI: 10.1103/PhysRevA.90.032512

Oscillator strengths for lines of ionized thorium (Th II)
journal, December 1979

Corliss, C. H.
Monthly Notices of the Royal Astronomical Society, Vol. 189, Issue 3
DOI: 10.1093/mnras/189.3.607

Calculation of the energy levels of Ge, Sn, Pb, and their ions in the $V^{N - 4}$ approximation
journal, June 2005

Dzuba, V. A.
Physical Review A, Vol. 71, Issue 6
DOI: 10.1103/PhysRevA.71.062501

Summation of the perturbation theory high order contributions to the correlation correction for the energy levels of the caesium atom
journal, October 1989

Dzuba, V. A.; Flambaum, V. V.; Sushkov, O. P.
Physics Letters A, Vol. 140, Issue 9
DOI: 10.1016/0375-9601(89)90129-1

THE SPECTRUM OF THORIUM FROM 250 nm TO 5500 nm: RITZ WAVELENGTHS AND OPTIMIZED ENERGY LEVELS
journal, February 2014

Redman, Stephen L.; Nave, Gillian; Sansonetti, Craig J.
The Astrophysical Journal Supplement Series, Vol. 211, Issue 1
DOI: 10.1088/0067-0049/211/1/4

Configuration-interaction many-body perturbation theory for La ii electric-dipole transition probabilities
journal, March 2019

Savukov, Igor M.; Anisimov, Petr M.
Physical Review A, Vol. 99, Issue 3
DOI: 10.1103/PhysRevA.99.032507

Measurement of stellar age from uranium decay
journal, February 2001

Cayrel, R.; Hill, V.; Beers, T. C.
Nature, Vol. 409, Issue 6821
DOI: 10.1038/35055507

Electronic bridge process in ${}^{229}{Th}$ $^{+}$
journal, April 2010

Porsev, S. G.; Flambaum, V. V.
Physical Review A, Vol. 81, Issue 4
DOI: 10.1103/PhysRevA.81.042516

Parametric CI+MBPT calculations of Th I energies and g -factors for even states
journal, July 2017

Savukov, I. M.
Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 50, Issue 16
DOI: 10.1088/1361-6455/aa8017

Accurate CI-MBPT calculation of radiative lifetimes and transition probabilities of neutral lanthanum (La I) odd states with J = 3/2
journal, September 2020

Filin, Dmytro; Savukov, Igor M.
Physica Scripta, Vol. 95, Issue 10
DOI: 10.1088/1402-4896/abb421

Calculated oscillator strengths for the strongest lines of cosmochronological interest in the visible spectrum of singly ionized uranium (U II)
journal, August 2018

Gamrath, S.; Palmeri, P.; Quinet, P.
Monthly Notices of the Royal Astronomical Society
DOI: 10.1093/mnras/sty2194

Lifetime measurements and absolute oscillator strengths for single ionized thorium (ThII).
journal, September 1988

Simonsen, H.; Worm, T.; Jessen, P.
Physica Scripta, Vol. 38, Issue 3
DOI: 10.1088/0031-8949/38/3/006

Energy levels and classified lines in the second spectrum of thorium (Th II)
journal, March 1974

Zalubas, Romuald; Corliss, Charles H.
Journal of Research of the National Bureau of Standards Section A: Physics and Chemistry, Vol. 78A, Issue 2
DOI: 10.6028/jres.078A.014

Exponential Increase of Energy Level Density in Atoms: Th and Th II
journal, May 2010

Dzuba, V. A.; Flambaum, V. V.
Physical Review Letters, Vol. 104, Issue 21
DOI: 10.1103/PhysRevLett.104.213002

Combination of the many-body perturbation theory with the configuration-interaction method
journal, November 1996

Dzuba, V. A.; Flambaum, V. V.; Kozlov, M. G.
Physical Review A, Vol. 54, Issue 5
DOI: 10.1103/PhysRevA.54.3948

The Spectrum of Th‐Ar Hollow Cathode Lamps in the 691–5804 nm region: Establishing Wavelength Standards for the Calibration of Infrared Spectrographs
journal, October 2008

Kerber, F.; Nave, G.; Sansonetti, C. J.
The Astrophysical Journal Supplement Series, Vol. 178, Issue 2
DOI: 10.1086/590111

Spectral line list of potential cosmochronological interest deduced from new calculations of radiative transition rates in singly ionized thorium (Th ii)
journal, June 2020

Gamrath, S.; Godefroid, M. R.; Palmeri, P.
Monthly Notices of the Royal Astronomical Society, Vol. 496, Issue 4
DOI: 10.1093/mnras/staa1740

A new list of thorium and argon spectral lines in the visible
journal, April 2007

Lovis, C.; Pepe, F.
Astronomy & Astrophysics, Vol. 468, Issue 3
DOI: 10.1051/0004-6361:20077249

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Similar Records

Title: CI-MBPT and Intensity-Based Lifetime Calculations for Th II

Abstract

Citation Formats

Experimental oscillator strengths in Th II journal, January 2002

Relativistic configuration interaction plus linearized-coupled-cluster calculations of U 2 + energies, g factors, transition rates, and lifetimes journal, November 2015

Calculation of parity non-conservation in thallium journal, July 1987

Configuration-interaction plus many-body-perturbation-theory calculations of Si i transition probabilities, oscillator strengths, and lifetimes journal, February 2016

Relativistic all-order calculations of Th, Th + , and Th 2 + atomic properties journal, September 2014

Oscillator strengths for lines of ionized thorium (Th II) journal, December 1979

Calculation of the energy levels of Ge, Sn, Pb, and their ions in the V N − 4 approximation journal, June 2005

Summation of the perturbation theory high order contributions to the correlation correction for the energy levels of the caesium atom journal, October 1989

THE SPECTRUM OF THORIUM FROM 250 nm TO 5500 nm: RITZ WAVELENGTHS AND OPTIMIZED ENERGY LEVELS journal, February 2014

Configuration-interaction many-body perturbation theory for La ii electric-dipole transition probabilities journal, March 2019

Measurement of stellar age from uranium decay journal, February 2001

Electronic bridge process in Th 229 + journal, April 2010

Parametric CI+MBPT calculations of Th I energies and g -factors for even states journal, July 2017

Accurate CI-MBPT calculation of radiative lifetimes and transition probabilities of neutral lanthanum (La I) odd states with J = 3/2 journal, September 2020

Calculated oscillator strengths for the strongest lines of cosmochronological interest in the visible spectrum of singly ionized uranium (U II) journal, August 2018

Lifetime measurements and absolute oscillator strengths for single ionized thorium (ThII). journal, September 1988

Energy levels and classified lines in the second spectrum of thorium (Th II) journal, March 1974

Exponential Increase of Energy Level Density in Atoms: Th and Th II journal, May 2010

Combination of the many-body perturbation theory with the configuration-interaction method journal, November 1996

The Spectrum of Th‐Ar Hollow Cathode Lamps in the 691–5804 nm region: Establishing Wavelength Standards for the Calibration of Infrared Spectrographs journal, October 2008

Spectral line list of potential cosmochronological interest deduced from new calculations of radiative transition rates in singly ionized thorium (Th ii) journal, June 2020

A new list of thorium and argon spectral lines in the visible journal, April 2007

Experimental oscillator strengths in Th II
journal, January 2002

Relativistic configuration interaction plus linearized-coupled-cluster calculations of $U^{2 +}$ energies, $g$ factors, transition rates, and lifetimes
journal, November 2015

Calculation of parity non-conservation in thallium
journal, July 1987

Configuration-interaction plus many-body-perturbation-theory calculations of Si i transition probabilities, oscillator strengths, and lifetimes
journal, February 2016

Relativistic all-order calculations of Th, ${Th}^{+}$ , and ${Th}^{2 +}$ atomic properties
journal, September 2014

Oscillator strengths for lines of ionized thorium (Th II)
journal, December 1979

Calculation of the energy levels of Ge, Sn, Pb, and their ions in the $V^{N - 4}$ approximation
journal, June 2005

Summation of the perturbation theory high order contributions to the correlation correction for the energy levels of the caesium atom
journal, October 1989

THE SPECTRUM OF THORIUM FROM 250 nm TO 5500 nm: RITZ WAVELENGTHS AND OPTIMIZED ENERGY LEVELS
journal, February 2014

Configuration-interaction many-body perturbation theory for La ii electric-dipole transition probabilities
journal, March 2019

Measurement of stellar age from uranium decay
journal, February 2001

Electronic bridge process in ${}^{229}{Th}$ $^{+}$
journal, April 2010

Parametric CI+MBPT calculations of Th I energies and g -factors for even states
journal, July 2017

Accurate CI-MBPT calculation of radiative lifetimes and transition probabilities of neutral lanthanum (La I) odd states with J = 3/2
journal, September 2020

Calculated oscillator strengths for the strongest lines of cosmochronological interest in the visible spectrum of singly ionized uranium (U II)
journal, August 2018

Lifetime measurements and absolute oscillator strengths for single ionized thorium (ThII).
journal, September 1988

Energy levels and classified lines in the second spectrum of thorium (Th II)
journal, March 1974

Exponential Increase of Energy Level Density in Atoms: Th and Th II
journal, May 2010

Combination of the many-body perturbation theory with the configuration-interaction method
journal, November 1996

The Spectrum of Th‐Ar Hollow Cathode Lamps in the 691–5804 nm region: Establishing Wavelength Standards for the Calibration of Infrared Spectrographs
journal, October 2008

Spectral line list of potential cosmochronological interest deduced from new calculations of radiative transition rates in singly ionized thorium (Th ii)
journal, June 2020

A new list of thorium and argon spectral lines in the visible
journal, April 2007