An ab initio Study of the $\tilde{X}(^{2}A_{1}$) and $\tilde{A}(^{2}E$) States of $MgCH_{3}$ and $ZnCH_{3}$

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Title: An ab initio Study of the $\tilde{X}(^{2}A_{1}$) and $\tilde{A}(^{2}E$) States of $MgCH_{3}$ and $ZnCH_{3}$
Creators: Gawboy, Galen F.; Miller, Terry A.; Shavitt, Isaiah
Issue Date: 1992
Publisher: Ohio State University
Abstract: The ground and first excited states of the recently observed $ZnCH_{3}{^{1}}$ radical and the not yet observed $MgCH_{3}$ radical were studied. The geometries of the ground and first excited state were optimized at the SCF, CISD, corrected CISD, and the ACPF, levels of theory, under $C_{3{v}}$ symmetry constraints. The vertical excitation energies were computed for single and multi-reference ACPF, CISD, corrected CISD, and SCF wave functions, using a dzp basis set, and a up basis set. The results from the $ZnCH_{3}$ study were used as an aid in the assignment of the rotationally resolved electronic spectrum of this $species^{2}$. The implications of these results for the obtainment of the electronic spectra of $MgCH_{3}$ and its cation will be discussed.
Description: 1. E. J. Robles, A. M. Ellis, and T. A. Miller, Chem. Phys. Letters. 178 , 185--191, (1991). 2. T. Cemy, J. M. Williamson, E. J. Robles, X. Q. Tan, D. Cullin, A. M. Ellis, and T. A. Miller, $47^{th}$ Symposium on Molecular Spectroscopy, The Ohio State University, June 15--19, 1992.
Author Institution: Department of Chemistry and The Laser Spectroscopy Facility, The Ohio State University
Other Identifiers: 1992-TC-06
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