Assessment of the accuracy the experimental energies of the 1P o 1s 22s6p and 1s 22s7p states of 9Be based on variational calculations with explicitly correlated Gaussians

Sergiy Bubin, Ludwik Adamowicz

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3 Citations (Scopus)

Abstract

Benchmark variational calculations are performed for the six lowest states of the 1P o 1s 22snp state series of the 9Be atom. The wave functions of the states are expanded in terms of all-particle, explicitly correlated Gaussian basis functions and the effect of the finite nuclear mass is directly included in the calculations. The exponential parameters of the Gaussians are variationally optimized using the analytical energy gradient determined with respect to those parameters. Besides providing reference non-relativistic energies for the considered states, the calculations also allow to assess the accuracy of the experimental energies of the 1P o 1s 22s6p and 1s 22s7p states and suggest their refinement.

Original languageEnglish
Article number104315
JournalJournal of Chemical Physics
Volume137
Issue number10
DOIs
Publication statusPublished - Sep 14 2012
Externally publishedYes

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Wave functions
energy
wave functions
Atoms
gradients
atoms

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

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abstract = "Benchmark variational calculations are performed for the six lowest states of the 1P o 1s 22snp state series of the 9Be atom. The wave functions of the states are expanded in terms of all-particle, explicitly correlated Gaussian basis functions and the effect of the finite nuclear mass is directly included in the calculations. The exponential parameters of the Gaussians are variationally optimized using the analytical energy gradient determined with respect to those parameters. Besides providing reference non-relativistic energies for the considered states, the calculations also allow to assess the accuracy of the experimental energies of the 1P o 1s 22s6p and 1s 22s7p states and suggest their refinement.",
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AB - Benchmark variational calculations are performed for the six lowest states of the 1P o 1s 22snp state series of the 9Be atom. The wave functions of the states are expanded in terms of all-particle, explicitly correlated Gaussian basis functions and the effect of the finite nuclear mass is directly included in the calculations. The exponential parameters of the Gaussians are variationally optimized using the analytical energy gradient determined with respect to those parameters. Besides providing reference non-relativistic energies for the considered states, the calculations also allow to assess the accuracy of the experimental energies of the 1P o 1s 22s6p and 1s 22s7p states and suggest their refinement.

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