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On the ground electronic states of copper silicide and its ions

Boldyrev, Alexander I. and Simons, Jack and Scherer, J. J. and Paul, J. B. and Collier, C. P. and Saykally, R. J. (1998) On the ground electronic states of copper silicide and its ions. Journal of Chemical Physics, 108 (14). pp. 5728-5732. ISSN 0021-9606. doi:10.1063/1.475982.

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The low-lying electronic states of SiCu, SiCu^+, and SiCu^− have been studied using a variety of high-level ab initio techniques. As expected on the basis of simple orbital occupancy and bond forming for Si(s^2p^2)+Cu(s^1) species, ^2Π_r, ^1Σ^+, and ^3Σ^− states were found to be the ground electronic states for SiCu, SiCu^+, and SiCu^−, respectively; the ^2Π_r state is not that suggested in most recent experimental studies. All of these molecules were found to be quite strongly bound although the bond lengths, bond energies, and harmonic frequencies vary slightly among them, as a result of the nonbonding character of the 2π-MO (molecular orbital) [composed almost entirely of the Si 3p-AO (atomic orbital)], the occupation of which varies from 0 to 2 within the ^1Σ^+, ^2Π_r, and ^3Σ^− series. The neutral SiCu is found to have bound excited electronic states of ^4Σ^−, ^2Δ, ^2Σ^+, and ^2Π_i symmetry lying 0.5, 1.2, 1.8, and 3.2 eV above the ^2Π_r ground state. It is possible but not yet certain that the ^2Π_i state is, in fact, the “B state” observed in the recent experimental studies by Scherer, Paul, Collier, and Saykally.

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Additional Information:© 1998 American Institute of Physics. Received 3 April 1997; accepted 7 January 1998. The authors wish to thank Professor Michael Morse and Professor Richard Barrow for bringing to their attention the possibility that SiCu might have a 2P rather than 2S ground electronic state. This theoretical work was supported by NSF Grant No. CHE9116286. The Saykally CRLAS studies were supported by the AFORS Grant No. F49620-96-1-0411.
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Subject Keywords:silicon compounds, copper compounds, bond lengths, ground states, negative ions, positive ions, ab initio calculations
Issue or Number:14
Classification Code:PACS: 31.15.A-; 33.15.Dj
Record Number:CaltechAUTHORS:20120117-150914174
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Official Citation:On the ground electronic states of copper silicide and its ions Alexander I. Boldyrev, Jack Simons, J. J. Scherer, J. B. Paul, C. P. Collier, and R. J. Saykally J. Chem. Phys. 108, 5728 (1998); doi:10.1063/1.475982
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:28818
Deposited By: Ruth Sustaita
Deposited On:18 Jan 2012 21:10
Last Modified:09 Nov 2021 17:01

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