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Electron spin resonance investigations of /sup 11/B/sup 12/C, /sup 11/B/sup 13/C, and /sup 10/B/sup 12/C in neon, argon, and krypton matrices at 4 K: Comparison with theoretical results

Journal Article · · J. Chem. Phys.; (United States)
OSTI ID:6590760
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The first spectroscopic study of the diatomic radical BC is reported which confirms previous theoretical predictions of a /sup 4/summation/sup -/ electronic ground state. The nuclear hyperfine interactions (A tensors) obtained for /sup 11/B, /sup 10/B, and /sup 13/C from the electron spin resonance (ESR) measurements are compared with extensive ab initio CI calculations. The BC molecule is one of the first examples of a small high spin radical for such an in-depth experimental--theoretical comparison. The electronic structure of BC obtained from an analysis of the nuclear hyperfine interaction (hfi) is compared to that obtained from a Mulliken-type population analysis conducted on a CI wave function which yields A/sub iso/ and A/sub dip/ results in good agreement with the observed values. The BC radical was generated by the laser vaporization of a boron--carbon mixture and trapped in neon, argon, and krypton matrices at 4 K for a complete ESR characterization. The magnetic parameters (MHz) obtained for /sup 11/B/sup 13/C in solid neon are: g/sub parallel/ = 2.0015(3); g/sub perpendicular/ = 2.0020(3); D(zfs) = 1701(2); /sup 11/B: chemically bondA/sub parallel/chemically bond = 100(1); chemically bondA/sub perpendicular/chemically bond = 79(1); /sup 13/C: chemically bondA/sub parallel/chemically bond = 5(2) and chemically bondA/sub perpendicular/chemically bond = 15(1). Based on comparison with the theoretical results, the most likely choice of signs is that all A values are positive.
Research Organization:
Chemistry Department, Furman University, Greenville, South Carolina 29613
OSTI ID:
6590760
Journal Information:
J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 90:2; ISSN JCPSA
Country of Publication:
United States
Language:
English

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Related Subjects

640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ARGON
BORON 10
BORON 11
BORON CARBIDES
BORON COMPOUNDS
BORON ISOTOPES
CARBIDES
CARBON 13
CARBON COMPOUNDS
CARBON ISOTOPES
CONFIGURATION INTERACTION
ELECTRON SPIN RESONANCE
ELECTRONIC STRUCTURE
ELEMENTS
EVEN-ODD NUCLEI
FLUIDS
GASES
HYPERFINE STRUCTURE
ISOTOPES
KRYPTON
LIGHT NUCLEI
MAGNETIC RESONANCE
MATRIX ISOLATION
NEON
NONMETALS
NUCLEI
ODD-EVEN NUCLEI
ODD-ODD NUCLEI
RARE GASES
RESONANCE
STABLE ISOTOPES
ULTRALOW TEMPERATURE