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Title: Relativistic coupled-cluster calculations of parity nonconservation in Ba{sup +} by the sum-over-states approach

Abstract

The authors present the results of their calculation for the parity nonconserving 5p{sup 6}6s{sub 1/2}{yields}5p{sup 6}5d{sub 3/2} transition in Ba{sup +} using the relativistic coupled-cluster theory in the singles, doubles, and partial triples approximation. The contributions from the leading intermediate states are explicitly considered. It is found that the largest contribution comes from the |5p{sup 6}6p{sub 1/2}> state. Their results are in reasonable agreement with other calculations.

Authors:
; ; ; ;  [1];  [2];  [2];  [3]
  1. Department of Applied Chemistry, University of Tokyo, Tokyo 113-8656 (Japan)
  2. (India)
  3. (Japan)
Publication Date:
OSTI Identifier:
20868210
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 126; Journal Issue: 1; Other Information: DOI: 10.1063/1.2404664; (c) 2007 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; APPROXIMATIONS; BARIUM IONS; CATIONS; CORRECTIONS; INTERMEDIATE STATE; P INVARIANCE; PARITY; RELATIVISTIC RANGE; WEAK INTERACTIONS

Citation Formats

Gopakumar, Geetha, Das, Bhanu Pratap, Chaudhuri, R. K., Mukherjee, D., Hirao, K., Indian Institute of Astrophysics, Bangalore 560 034, Indian Association of Cultivation of Science, Calcutta 700 032, and Department of Applied Chemistry, University of Tokyo, Tokyo 113-8656. Relativistic coupled-cluster calculations of parity nonconservation in Ba{sup +} by the sum-over-states approach. United States: N. p., 2007. Web. doi:10.1063/1.2404664.
Gopakumar, Geetha, Das, Bhanu Pratap, Chaudhuri, R. K., Mukherjee, D., Hirao, K., Indian Institute of Astrophysics, Bangalore 560 034, Indian Association of Cultivation of Science, Calcutta 700 032, & Department of Applied Chemistry, University of Tokyo, Tokyo 113-8656. Relativistic coupled-cluster calculations of parity nonconservation in Ba{sup +} by the sum-over-states approach. United States. doi:10.1063/1.2404664.
Gopakumar, Geetha, Das, Bhanu Pratap, Chaudhuri, R. K., Mukherjee, D., Hirao, K., Indian Institute of Astrophysics, Bangalore 560 034, Indian Association of Cultivation of Science, Calcutta 700 032, and Department of Applied Chemistry, University of Tokyo, Tokyo 113-8656. Sun . "Relativistic coupled-cluster calculations of parity nonconservation in Ba{sup +} by the sum-over-states approach". United States. doi:10.1063/1.2404664.
@article{osti_20868210,
title = {Relativistic coupled-cluster calculations of parity nonconservation in Ba{sup +} by the sum-over-states approach},
author = {Gopakumar, Geetha and Das, Bhanu Pratap and Chaudhuri, R. K. and Mukherjee, D. and Hirao, K. and Indian Institute of Astrophysics, Bangalore 560 034 and Indian Association of Cultivation of Science, Calcutta 700 032 and Department of Applied Chemistry, University of Tokyo, Tokyo 113-8656},
abstractNote = {The authors present the results of their calculation for the parity nonconserving 5p{sup 6}6s{sub 1/2}{yields}5p{sup 6}5d{sub 3/2} transition in Ba{sup +} using the relativistic coupled-cluster theory in the singles, doubles, and partial triples approximation. The contributions from the leading intermediate states are explicitly considered. It is found that the largest contribution comes from the |5p{sup 6}6p{sub 1/2}> state. Their results are in reasonable agreement with other calculations.},
doi = {10.1063/1.2404664},
journal = {Journal of Chemical Physics},
number = 1,
volume = 126,
place = {United States},
year = {Sun Jan 07 00:00:00 EST 2007},
month = {Sun Jan 07 00:00:00 EST 2007}
}
  • We report the result of our ab initio calculation of the 6s{sup 2}S{sub 1/2}{yields}5d{sup 2}D{sub 3/2} parity nonconserving electric dipole transition amplitude in {sup 137}Ba{sup +} based on relativistic coupled-cluster theory. Considering single, double, and partial triple excitations, we have achieved an accuracy of less than 1%. If the accuracy of our calculation can be matched by the proposed parity nonconservation experiment in Ba{sup +} for the above transition, then the combination of the two results would provide an independent nonaccelerator test of the standard model of particle physics.
  • The narrow optical frequency resonances of the 6s {sup 2}S{sub 1/2}{yields}5d {sup 2}D{sub 3/2} and 6s {sup 2}S{sub 1/2}{yields}5d {sup 2}D{sub 5/2} forbidden transitions in Ba{sup +} have been proposed as suitable frequencies for a new optical frequency standard. The major sources of errors in measurements of singly ionized systems are due to the quadratic Zeeman and electric quadrupole shifts. We report here the most accurate calculations to date for the hyperfine structure constants and electric-quadrupole moments of the 5d {sup 2}D{sub 3/2} and 5d {sup 2}D{sub 5/2} states in Ba{sup +}, which determine the quadratic Zeeman and electric quadrupolemore » shifts. Relativistic coupled-cluster theory has been employed to calculate these quantities and large electron correlation effects are observed. It is also shown that for the high accuracy calculation of the 5d {sup 2}D{sub 5/2} state in Ba{sup +}, all order core polarization effects play a significant role.« less
  • We demonstrate an iterative scheme for coupled-cluster property calculations without truncating the dressed properties operator. For validation, magnetic dipole hyperfine constants of alkaline-earth-metal ions are calculated using relativistic coupled-cluster theory and the role of electron correlation is examined. Then a detailed analysis of the higher-order terms is carried out. Based on the results, we arrive at an optimal form of the dressed operator, which we recommend for properties calculations with relativistic coupled-cluster theory.
  • We have carried out a detailed and systematic study of the correlation energies of inert gas atoms Ne, Ar, Kr, and Xe using relativistic many-body perturbation theory and relativistic coupled-cluster theory. In the relativistic coupled-cluster calculations, we implement perturbative triples and include these in the correlation energy calculations. We then calculate the dipole polarizability of the ground states using perturbed coupled-cluster theory.
  • We use correlation potential and many-body perturbation theory techniques to calculate spin-independent and nuclear-spin-dependent parts of the parity nonconserving amplitudes of the transitions between the 6s{sub 1/2} ground state and the 5d{sub 3/2} excited state of Ba{sup +} and Yb{sup +} and between the 7s{sub 1/2} ground state and the 6d{sub 3/2} excited state of Ra{sup +}. The results are presented in a form convenient for the extracting of the constants of nuclear-spin-dependent interaction (such as, e.g., anapole moment) from the measurements.