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Title: Configuration-interaction many-body-perturbation-theory energy levels of four-valent Si i

Abstract

The mixed configuration-interaction (CI) many-body-perturbation-theory method is accurate in divalent atoms. In more complex atoms, with the number of valence electrons it becomes progressively more difficult to saturate CI space. Here in this study, a four-valence electron atom, Si i, is considered. It is found that by using a relatively small cavity of 30 a.u. and by choosing carefully configuration space, it is possible to obtain quite accurate agreement between the theory and experiment. After subtraction of systematic shifts of 481 and -426 cm -1 for the lowest even and odd states, respectively, the deviation between theory and experiment becomes at the level of 100 cm -1. Finally, this agreement is comparable to that in divalent atoms where the CI saturation has been achieved. It is anticipated that the approach can also give good results for atoms with more valence electrons to be considered in the future.

Authors:
ORCiD logo [1]
  1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Publication Date:
Research Org.:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1471331
Alternate Identifier(s):
OSTI ID: 1180886
Report Number(s):
LA-UR-14-29270
Journal ID: ISSN 1050-2947; PLRAAN
Grant/Contract Number:  
AC52-06NA25396
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Physical Review. A
Additional Journal Information:
Journal Volume: 91; Journal Issue: 2; Journal ID: ISSN 1050-2947
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Savukov, Igor Mykhaylovich. Configuration-interaction many-body-perturbation-theory energy levels of four-valent Si i. United States: N. p., 2015. Web. doi:10.1103/PhysRevA.91.022514.
Savukov, Igor Mykhaylovich. Configuration-interaction many-body-perturbation-theory energy levels of four-valent Si i. United States. doi:10.1103/PhysRevA.91.022514.
Savukov, Igor Mykhaylovich. Wed . "Configuration-interaction many-body-perturbation-theory energy levels of four-valent Si i". United States. doi:10.1103/PhysRevA.91.022514. https://www.osti.gov/servlets/purl/1471331.
@article{osti_1471331,
title = {Configuration-interaction many-body-perturbation-theory energy levels of four-valent Si i},
author = {Savukov, Igor Mykhaylovich},
abstractNote = {The mixed configuration-interaction (CI) many-body-perturbation-theory method is accurate in divalent atoms. In more complex atoms, with the number of valence electrons it becomes progressively more difficult to saturate CI space. Here in this study, a four-valence electron atom, Si i, is considered. It is found that by using a relatively small cavity of 30 a.u. and by choosing carefully configuration space, it is possible to obtain quite accurate agreement between the theory and experiment. After subtraction of systematic shifts of 481 and -426 cm-1 for the lowest even and odd states, respectively, the deviation between theory and experiment becomes at the level of 100 cm-1. Finally, this agreement is comparable to that in divalent atoms where the CI saturation has been achieved. It is anticipated that the approach can also give good results for atoms with more valence electrons to be considered in the future.},
doi = {10.1103/PhysRevA.91.022514},
journal = {Physical Review. A},
issn = {1050-2947},
number = 2,
volume = 91,
place = {United States},
year = {2015},
month = {2}
}

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