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Title: Prediction of {sup 1}P Rydberg energy levels of beryllium based on calculations with explicitly correlated Gaussians

Benchmark variational calculations are performed for the seven lowest 1s{sup 2}2s np ({sup 1}P), n = 2…8, states of the beryllium atom. The calculations explicitly include the effect of finite mass of {sup 9}Be nucleus and account perturbatively for the mass-velocity, Darwin, and spin-spin relativistic corrections. The wave functions of the states are expanded in terms of all-electron explicitly correlated Gaussian functions. Basis sets of up to 12 500 optimized Gaussians are used. The maximum discrepancy between the calculated nonrelativistic and experimental energies of 1s{sup 2}2s np ({sup 1}P) →1s{sup 2}2s{sup 2} ({sup 1}S) transition is about 12 cm{sup −1}. The inclusion of the relativistic corrections reduces the discrepancy to bellow 0.8 cm{sup −1}.
Authors:
 [1] ;  [2]
  1. Department of Chemistry, University of Rochester, Rochester, New York 14627 (United States)
  2. Department of Chemistry and Biochemistry and Department of Physics, University of Arizona, Tucson, Arizona 85721 (United States)
Publication Date:
OSTI Identifier:
22253632
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 2; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
73 NUCLEAR PHYSICS AND RADIATION PHYSICS; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; BERYLLIUM; BERYLLIUM 9; ENERGY LEVELS; GAUSS FUNCTION; INCLUSIONS; RELATIVISTIC RANGE; SPIN; VARIATIONAL METHODS; WAVE FUNCTIONS