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Electronic Structure of BC1 Determined by ab Initio Calculations and Resonance-Enhanced Multiphoton Ionization Spectroscopy

Published

Author(s)

Karl K. Irikura, Russell D. Johnson III, Jeffrey W. Hudgens

Abstract

The mass-resolved, one-color, 2 + 1 resonance-enhanced multiphoton ionization spectrum of transient boron monochloride (BC1) between 348 nm and 369 nm is reported. Vibrational and rotational bands of the ^10^B^35^C1, ^11^B^35^C1, ^10^B^37^C1, and ^11^B^37^C1 isotopomers and two previously unreported electronic states are assigned. Rotational analysis identifies the F ^1Sigma+^ (3s^sigma^) state (^nu^^00^ = 55994 10 cm^-1^ for ^11^B^35^C1). EE-EOM-CCSD ab initio calculations for BF and BC1 support the F-state assignment and suggest a tentative assignment of b ^3Sigma+^(2p^sigma^)(^nu^^00^ = 56864 10 cm^-1^ for ^11^B^35^C1). Uncertainties indicate the confidence of two standard deviations.
Citation
Journal of Physical Chemistry A
Volume
104
Issue
No. 16

Keywords

ab initio, boron chloride, boron fluoride, multiphoton ionization, quantum chemistry, spectroscopy

Citation

Irikura, K. , Johnson, R. and Hudgens, J. (2000), Electronic Structure of BC1 Determined by ab Initio Calculations and Resonance-Enhanced Multiphoton Ionization Spectroscopy, Journal of Physical Chemistry A, [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=831578 (Accessed May 20, 2024)

Issues

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Created March 14, 2000, Updated February 17, 2017