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

Charles W. Bauschlicher; Mariona Sodupe

doi:10.1016/0009-2614(93)85671-A

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

Charles W. Bauschlicher, Mariona Sodupe

Department of Chemistry

Research output: Contribution to journal › Article › Research › peer-review

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 language	English
Pages (from-to)	489-494
Journal	Chemical Physics Letters
Volume	214
Issue number	5
DOIs	https://doi.org/10.1016/0009-2614(93)85671-A
Publication status	Published - 12 Nov 1993

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title = "A study of the ground and low-lying states of MgCH+4",

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. {\textcopyright} 1993.",

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N2 - 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.

AB - 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.

U2 - 10.1016/0009-2614(93)85671-A

DO - 10.1016/0009-2614(93)85671-A

M3 - Article

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SP - 489

EP - 494

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 5

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