SYSTEMATICS OF RYDBERG SERIES OF DIATOMIC MOLECULES AND CORRELATION DIAGRAMS

Lee, Chun-Woo

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https://hdl.handle.net/2142/79471 Copy

Description

Title

SYSTEMATICS OF RYDBERG SERIES OF DIATOMIC MOLECULES AND CORRELATION DIAGRAMS

Author(s)

Lee, Chun-Woo

Issue Date

23-Jun-15

Keyword(s)

Rydberg Atoms and Molecules

Abstract

Rydberg states are studied for H$_{2}$, Li$_{2}$, HeH, LiH and BeH using the multi-reference configuration interaction (MRCI) method. The systematics and regularities of the physical properties such as potential energies curves (PECs), quantum defect curves, permanent dipole moment and transition dipole moment curves of the Rydberg series are studied. They are explained using united atom perturbation theory by Bingel and Byers-Brown, Fermi model, Stark theory, and Mulliken's theory. Interesting mirror relationships of the dipole moments are observed between $l$-mixed Rydberg series, indicating that the members of the $l$-mixed Rydberg series have dipole moments with opposite directions, which are related to the reversal of the polarity of a dipole moment at the avoided crossing points. The assignment of highly excited states is difficult because of the usual absence of the knowledge on the behaviors of potential energy curves at small internuclear separation whereby the correlation between the united atom limit and separated atoms limit cannot be given. All electron MRCI calculations of PECs are performed to obtain the correlation diagrams between Rydberg orbitals at the united-atom and separated atoms limits.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

English

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http://hdl.handle.net/2142/79471

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