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Title: Characterization of the molecular iodine electronic wave functions and potential energy curves through hyperfine interactions in the B0+{sub u}(3Pi{sub u}) state

Abstract

We present a high-resolution numerical analysis on the six electronic states that are coupled to the B state via hyperfine interactions in molecular iodine. The four hyperfine parameters, C{sub B}, {delta}{sub B}, d{sub B}, and eqQ{sub B}, are calculated using the available potential energy curves and the wave functions constructed from the separated-atom basis set. In the calculation, we are able to obtain a maximum separation of the contributions from all the six electronic states and compare each individual term with the high-precision spectroscopic data, providing an independent verification of the relevant electronic structure.

Authors:
; ;
Publication Date:
Research Org.:
Pacific Northwest National Lab., Richland, WA (US), Environmental Molecular Sciences Laboratory (US)
Sponsoring Org.:
US Department of Energy (US)
OSTI Identifier:
15016606
Report Number(s):
PNNL-SA-43950
2385; KP1301030; TRN: US200515%%161
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Journal Article
Journal Name:
Journal of the Optical Society of America. B, Optical Physics
Additional Journal Information:
Journal Volume: 22; Journal Issue: 5; Other Information: PBD: 11 May 2005
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ELECTRONIC STRUCTURE; IODINE; NUMERICAL ANALYSIS; POTENTIAL ENERGY; VERIFICATION; WAVE FUNCTIONS; ENVIRONMENTAL MOLECULAR SCIENCES LABORATORY

Citation Formats

Chen, Lisheng, De Jong, Wibe A, and Ye, Jun. Characterization of the molecular iodine electronic wave functions and potential energy curves through hyperfine interactions in the B0+{sub u}(3Pi{sub u}) state. United States: N. p., 2005. Web. doi:10.1364/JOSAB.22.000951.
Chen, Lisheng, De Jong, Wibe A, & Ye, Jun. Characterization of the molecular iodine electronic wave functions and potential energy curves through hyperfine interactions in the B0+{sub u}(3Pi{sub u}) state. United States. https://doi.org/10.1364/JOSAB.22.000951
Chen, Lisheng, De Jong, Wibe A, and Ye, Jun. 2005. "Characterization of the molecular iodine electronic wave functions and potential energy curves through hyperfine interactions in the B0+{sub u}(3Pi{sub u}) state". United States. https://doi.org/10.1364/JOSAB.22.000951.
@article{osti_15016606,
title = {Characterization of the molecular iodine electronic wave functions and potential energy curves through hyperfine interactions in the B0+{sub u}(3Pi{sub u}) state},
author = {Chen, Lisheng and De Jong, Wibe A and Ye, Jun},
abstractNote = {We present a high-resolution numerical analysis on the six electronic states that are coupled to the B state via hyperfine interactions in molecular iodine. The four hyperfine parameters, C{sub B}, {delta}{sub B}, d{sub B}, and eqQ{sub B}, are calculated using the available potential energy curves and the wave functions constructed from the separated-atom basis set. In the calculation, we are able to obtain a maximum separation of the contributions from all the six electronic states and compare each individual term with the high-precision spectroscopic data, providing an independent verification of the relevant electronic structure.},
doi = {10.1364/JOSAB.22.000951},
url = {https://www.osti.gov/biblio/15016606}, journal = {Journal of the Optical Society of America. B, Optical Physics},
number = 5,
volume = 22,
place = {United States},
year = {Wed May 11 00:00:00 EDT 2005},
month = {Wed May 11 00:00:00 EDT 2005}
}