Interaction of an aluminum atom with an alkaline earth atom: spectroscopic and ab initio investigations of AICa

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Publication Type Journal Article
School or College College of Science
Department Chemistry
Creator Morse, Michael David
Other Author Behm, Jane M.; Boldyrev, Alexander I.; Simons, Jack
Title Interaction of an aluminum atom with an alkaline earth atom: spectroscopic and ab initio investigations of AICa
Date 1994
Description A spectroscopic analysis of diatomic AlCa generated by laser vaporization of a 2:1 AI:Ca metal alloy followed by supersonic expansion has been completed using resonant two-photon ionization spectroscopy. Four excited electronic states have been identified and investigated in the energy region from 13 500 to 17 900 cm-1. These are the [13.5] ?II,, the [15.8] ??, the [17.0] ??3/2(?), and the [ 17.61 2?3/2 states. From rotational analysis excited state bond lengths have been measured for three of the four excited states, and the ground state has been unambiguously determined as a ?II, state with a weighted least squares value of the ground state bond length of r"0 = 3.1479 ? 0.00 10 A. The ionization energy of the molecule has also been directly determined as 5.072?0.028 eV. Ab inirio calculations for the potential energy curves of seven low-lying states of AlCa [X ?IIr, ??+, 4?-, 4IIr, ?II,(2), ??, and X l?+ and for the X 1?+ ground electronic state of AlCa+ have been carried out. In agreement with experiment, ?II, is calculated to be the ground electronic state of the neutral molecule. The dissociation energies of AlCa (X ?II,) into Al(3s?3p?,?Po) +Ca(4s?,?S) and for AlCa+ (X ??+) into A1+(3s?,?S) +Ca(4s?,?S) are calculated to be 0.47 and 1.50 eV, respectively. The excited ??+, 4?-, 4II,, 2II(2), ??, and ??+ states are calculated to lie 0.2, 0.7, 0.7, 1.1, 1.1, and 1.1 eV above X ?IIr,, respectively, and the vertical and adiabatic ionization energies of AlCa have been calculated to be 5.03 and 4.97 eV, respectively.
Type Text
Publisher American Institute of Physics (AIP)
Volume 101
Issue 7
First Page 5441
Last Page 5453
DOI 10.1063/1.467333
Language eng
Bibliographic Citation Behm, J. M., Morse, M. D., Boldyrev, A. I., & Simons, J. (1994). Interaction of an aluminum atom with an alkaline earth atom: spectroscopic and ab initio investigations of AICa. Journal of Chemical Physics, 101(7), 5441-53.
Rights Management ¬©American Institute of Physics. The following article appeared in Behm, J. M., Morse, M. D., Boldyrev, A. I., & Simons, J. (1994). Interaction of an aluminum atom with an alkaline earth atom: spectroscopic and ab initio investigations of AICa. Journal of Chemical Physics, 101(7), 5441-53. and may be found at http://dx.doi.org/10.1063/1.467333.
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Identifier ir-main,16946
ARK ark:/87278/s6c543xh
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Date Created 2012-06-13
Date Modified 2012-06-13
ID 702259
Reference URL https://collections.lib.utah.edu/ark:/87278/s6c543xh
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