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Title: Spectroscopic constants and potential energy curves of tungsten carbide

Abstract

Spectroscopic constants (R{sub e},{omega}{sub e},T{sub e},{mu}{sub e}) and potential energy curves for 40 low-lying electronic states of the diatomic tungsten carbide (WC) were obtained using the complete active space multiconfiguration self-consistent field followed by the multireference singles+doubles configuration interaction and full first- and second-order configuration interaction calculations that included up to 6.4 mil configurations. Spin-orbit effects were included through the enhanced relativistic configuration interaction method described here for 28 electronic states of WC lying below {approx}20 000 cm-1. The spin-orbit splitting of the ground state of WC was found to be very large (4394 cm-1). The ground and excited electronic states of the W atom were also computed and were found to be in good agreement with the experimental data. The nature of bonding was analyzed through the composition of orbitals, leading configurations, Mulliken populations, and dipole moments. The dissociation energy of WC was computed including spin-orbit and electron correlation effects. The recent photoelectron spectra of WC{sup -} were assigned on the basis of our computed results. (c) 2000 American Institute of Physics.

Authors:
 [1]
  1. Department of Chemistry and Biochemistry, Arizona State University, Tempe, Arizona 85287-1604 (United States)
Publication Date:
OSTI Identifier:
20216008
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 112; Journal Issue: 17; Other Information: PBD: 1 May 2000; Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; TUNGSTEN CARBIDES; POTENTIAL ENERGY; ELECTRONIC STRUCTURE; CONFIGURATION INTERACTION; L-S COUPLING; CHEMICAL BONDS; SPECTROSCOPIC FACTORS; THEORETICAL DATA

Citation Formats

Balasubramanian, K. Spectroscopic constants and potential energy curves of tungsten carbide. United States: N. p., 2000. Web. doi:10.1063/1.481373.
Balasubramanian, K. Spectroscopic constants and potential energy curves of tungsten carbide. United States. doi:10.1063/1.481373.
Balasubramanian, K. Mon . "Spectroscopic constants and potential energy curves of tungsten carbide". United States. doi:10.1063/1.481373.
@article{osti_20216008,
title = {Spectroscopic constants and potential energy curves of tungsten carbide},
author = {Balasubramanian, K.},
abstractNote = {Spectroscopic constants (R{sub e},{omega}{sub e},T{sub e},{mu}{sub e}) and potential energy curves for 40 low-lying electronic states of the diatomic tungsten carbide (WC) were obtained using the complete active space multiconfiguration self-consistent field followed by the multireference singles+doubles configuration interaction and full first- and second-order configuration interaction calculations that included up to 6.4 mil configurations. Spin-orbit effects were included through the enhanced relativistic configuration interaction method described here for 28 electronic states of WC lying below {approx}20 000 cm-1. The spin-orbit splitting of the ground state of WC was found to be very large (4394 cm-1). The ground and excited electronic states of the W atom were also computed and were found to be in good agreement with the experimental data. The nature of bonding was analyzed through the composition of orbitals, leading configurations, Mulliken populations, and dipole moments. The dissociation energy of WC was computed including spin-orbit and electron correlation effects. The recent photoelectron spectra of WC{sup -} were assigned on the basis of our computed results. (c) 2000 American Institute of Physics.},
doi = {10.1063/1.481373},
journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 17,
volume = 112,
place = {United States},
year = {2000},
month = {5}
}