``CRYSTAL FIELD" THEORY FOR THE RYDBERG STATES OF POLYATOMIC MOLECULES AND ORBITAL CORRELATION TO DISSOCIATED FRAGMENTS
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Date
1983
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Ohio State University
Abstract
Approximate energy expression of a Rydberg electron of given orbital angular momentum L is derived showing its $m_{L}$ dependence. The derivation takes into account of multipole potential field up to hexadecapole and includes mixing of different L’s by odd (dipole and octopole) potentials for systems without inversion symmetry. The proportion of different L’s will be estimated from (translational) $expansion^{1}$ of atomic orbitals in the LCAO-MO’s. Symmetry constraints and correlation between Rydberg molecular orbitals and dissociated fragments will be discussed. $^{1}$ see, for example, Y. N. Chiu, J. Math. Phys. 5, 283 (1964) and references therein.
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Author Institution: Center for Molecular Dynamics Energy Transfer, Department of Chemistry The Catholic University of America