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
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), Vol. 90:2
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
BORON 10
HYPERFINE STRUCTURE
BORON 11
BORON CARBIDES
ELECTRON SPIN RESONANCE
ELECTRONIC STRUCTURE
CARBON 13
ARGON
CONFIGURATION INTERACTION
KRYPTON
MATRIX ISOLATION
NEON
ULTRALOW TEMPERATURE
BORON COMPOUNDS
BORON ISOTOPES
CARBIDES
CARBON COMPOUNDS
CARBON ISOTOPES
ELEMENTS
EVEN-ODD NUCLEI
FLUIDS
GASES
ISOTOPES
LIGHT NUCLEI
MAGNETIC RESONANCE
NONMETALS
NUCLEI
ODD-EVEN NUCLEI
ODD-ODD NUCLEI
RARE GASES
RESONANCE
STABLE ISOTOPES
640302* - Atomic
Molecular & Chemical Physics- Atomic & Molecular Properties & Theory