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

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Author(s): Karl K. Irikura; Russell D. Johnson III; Jeffrey W. Hudgens;
Title: Electronic Structure of BC1 Determined by ab Initio Calculations and Resonance-Enhanced Multiphoton Ionization Spectroscopy
Published: March 14, 2000
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
Pages: pp. 3800 - 3805
Keywords: ab initio;boron chloride;boron fluoride;multiphoton ionization;quantum chemistry;spectroscopy
Research Areas:
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