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Title: Spin–orbit configuration interaction study of spectral properties of PbO

Journal Article · · Journal of Physics. Condensed Matter
 [1];  [2];  [3]; ORCiD logo [2]
  1. University of Texas at San Antonio, TX (United States); OSTI
  2. University of Texas at San Antonio, TX (United States)
  3. University of North Carolina at Chapel Hill, Durham, NC (United States)
+ Show Author Affiliations

Relativistic calculations of the structural and spectral properties of the PbO molecule can provide fundamental information about the importance of a proper treatment of angular momentum coupling among electrons in order to achieve accurate computational results for spectral properties. Specifically, the nature of these couplings in PbO is expected to be intermediate between the LS- and jj-coupling limits because of its light/heavy element composition. This article reports potential energy curves, transition energies, electric dipole transition moments, permanent dipole moments and spectroscopic constants of PbO calculated using a multireference single plus double excitations spin–orbit configuration interaction approach in the context of relativistic effective core potentials and their concomitant spin–orbit coupling operators. The calculated results are in general agreement with both available experimental results as well as earlier calculations. New values for properties of excited states are also reported. It is noteworthy that certain properties show larger deviations from previous calculations. Furthermore, these deviations are attributed to direct and indirect relativistic effects resulting from diatomic electron–electron angular momentum coupling effects, which are included consistently in the calculations reported herein.

Research Organization:
University of North Carolina, Chapel Hill, NC (United States)
Sponsoring Organization:
National Science Foundation (NSF); USDOE Office of Science (SC)
Grant/Contract Number:
FC02-06ER25764
OSTI ID:
1979283
Journal Information:
Journal of Physics. Condensed Matter, Journal Name: Journal of Physics. Condensed Matter Journal Issue: 34 Vol. 34; ISSN 0953-8984
Publisher:
IOP PublishingCopyright Statement
Country of Publication:
United States
Language:
English

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75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
PbO
Physics
Relativistic quantum chemical calculations
dipole moment
electronic spectrum
lead oxide
rovibronic spectra
spectroscopic constants
transition intensity