Geometry and B(1s) core excitons of ortho-carborane
The optimized C{sub 2v} geometry of ortho-carborane, 1,2-C{sub 2}B{sub 10}H{sub 12}, is determined from Hartree-Fock calculations. For this geometry, a carbon atom is substituted for a boron atom at one of the 4 inequivalent boron sites and the ground-state unrestricted Hartree-Fock eigenvalues and molecular orbitals are found. One thus obtains the valence structure of the B(1s) core-excited molecule according to the Z + 1 approximation. The eigenvalue of the highest occupied molecular orbital is then subtracted from the experimental B(1s) ionization energy of the same site in ortho-carborane. This determines the excitation energy of the most tightly bound exciton for that site. Three of the sites yield nearly identical excitation energies of 191.9 eV; the fourth site yields an excitation energy of 190.9 eV. 8 refs., 1 fig., 2 tabs.
- Research Organization:
- Sandia National Labs., Albuquerque, NM (USA)
- Sponsoring Organization:
- DOE/DP
- DOE Contract Number:
- AC04-76DP00789
- OSTI ID:
- 6697314
- Report Number(s):
- SAND-90-1957C; CONF-900870--2; ON: DE90014563
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
360603 -- Materials-- Properties
640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
BORON
BORON COMPOUNDS
CARBON COMPOUNDS
CARBORANES
ELEMENTS
ENERGY LEVELS
EXCITED STATES
EXCITONS
HARTREE-FOCK METHOD
MOLECULAR STRUCTURE
ORGANIC BORON COMPOUNDS
ORGANIC COMPOUNDS
QUASI PARTICLES
SEMIMETALS
VALENCE