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Electronic spectroscopy of the alkaline-earth halide cluster Ca_2Cl_3

Lobo, Julio D. and Deev, Andrei and Wong, Chi-Kin and Spotts, James M. and Okumura, Mitchio (2001) Electronic spectroscopy of the alkaline-earth halide cluster Ca_2Cl_3. Journal of Chemical Physics, 114 (20). pp. 8913-8925. ISSN 0021-9606. doi:10.1063/1.1353547.

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A visible spectrum of the cluster Ca_2Cl_3 was observed from 651 to 630 nm by 1 + 1[prime] resonant multiphoton ionization spectroscopy. Spectra were obtained for each of the four isotopomers: Ca2 35Cl3, Ca2 35Cl2 37Cl, Ca2 35Cl 37Cl2, and Ca2 37Cl3. The spectra were composed of a strong origin band at 15 350.8 cm^(–1) and several very weak vibronic bands. All of the bands were sharp with partially resolved rotational band contours. Density functional calculations predicted three minimum energy isomers. The spectrum was assigned to the 2B2<--X-tilde 2A1 transition of the lowest energy isomer, a planar C2v structure having a ring of two Cl and two Ca atoms and a terminal Cl atom. The ring isomer of Ca_2Cl_3 has the unpaired electron localized on one Ca^(2+) ion to form a Ca^+ chromophore. The two other predicted isomers, a D3h trigonal bipyramid and a C2v planar V-shaped structure, were not consistent with the observations.

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Okumura, Mitchio0000-0001-6874-1137
Additional Information:©2001 American Institute of Physics. Received 6 November 2000; accepted 16 January 2001. We acknowledge support of NSF Grant No. CHE9700-610. Funding from the JPL Institutional Computing and Information Services and the NASA Offices of Space Science and Earth Science provided the supercomputer used for some of the calculations. We thank V.-A. Glezakou and P. Bernath for helpful comments.
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Subject Keywords:calcium compounds, atomic clusters, visible spectra, isotope effects, isomerism, multiphoton spectra, vibronic states
Issue or Number:20
Record Number:CaltechAUTHORS:LOBjcp01
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:11771
Deposited By: Archive Administrator
Deposited On:24 Sep 2008 05:23
Last Modified:08 Nov 2021 22:02

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