Geometry and B(1s) core excitons of ortho-carborane
- Sandia National Laboratories, Albuquerque, New Mexico 87185 (United States)
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.
- DOE Contract Number:
- AC04-76DP00789
- OSTI ID:
- 7203728
- Report Number(s):
- CONF-900870--
- Journal Information:
- AIP Conference Proceedings (American Institute of Physics); (United States), Journal Name: AIP Conference Proceedings (American Institute of Physics); (United States) Vol. 231:1; ISSN 0094-243X; ISSN APCPC
- Country of Publication:
- United States
- Language:
- English
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