ELECTRONIC STRUCTURE OF $Pa@C_{28}$
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Date
1995
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Ohio State University
Abstract
The electronic structure of the endohedral complex $Pa@C_{28}$ was studied using ab initio quantum chemical methods including relativistic core potentials, gaussian double zeta basis sets, and spin-orbit configuration interaction calculations. As in $U@C_{28}$ the self consistent field population analysis shows extensive mixing of Pa 6d and 5f orbitals with $C \pi$ orbitals, indicating strong binding. The energy of the $C_{28}$ cage $\pi^{\ast}$ orbitals (e symmetry) is lower than that of the Pa 5f orbitals. The ground state has an $e^{1}$ configuration at both the SCF and CI level calculations. The lowest $f^{1}$ state is 1.68 eV and 1.70 eV above the ground state from SCF and CI calculations respectively. Our previous $calculations^{1}$ on $U@C_{28}$ showed that the ground state of $U@C_{28}$ is a $\pi^{\ast} f$ state instead of an $f^{2}$ state. The results for $Pa@C_{28}$ support that finding.
Description
1. A. H. H. Chang, K. Zhao, W. C. Ermler and R. M. Pitzer, J. Alloys Comp. 213/214 191 (1994).
Author Institution: The Ohio State University, Columbus, OH 43210.
Author Institution: The Ohio State University, Columbus, OH 43210.