A study of the ground and low-lying states of MgCH+4

Charles W. Bauschlicher, Mariona Sodupe

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29 Citations (Scopus)

Abstract

The geometries and vibrational frequencies have been computed for the ground and low-lying excited states of MgMH+4. While the ground state and the excited state, derived from exciting the Mg+ 3s-like electron to the 3pσ orbital, have η3 geometries, the two excited states derived from occupying the Mg 3pπ orbital have η2 configurations. The binding energies of these η2 states are significantly larger than that in the ground state. © 1993.
Original languageEnglish
Pages (from-to)489-494
JournalChemical Physics Letters
Volume214
Issue number5
DOIs
Publication statusPublished - 12 Nov 1993

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