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Rovibrational energy levels for the electronic ground state of A1OH

Handy, N.C., Carter, S., Schaefer, H.F., Yamaguchi, Y., Li, S. and Turney, J.M. (2006) Rovibrational energy levels for the electronic ground state of A1OH. Chemical Physics Letters, 427 (1-3). pp. 14-17. ISSN 0009-2614

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To link to this item DOI: 10.1016/j.cplett.2006.06.025

Abstract/Summary

The vibrational-rotational energy levels of aluminum monohydroxide in its electronic ground state, (A) over tilde (1)A' AlOH, have been predicted using the variational method. The potential energy surface of the (X) over tilde (1)A' ground state of AlOH was determined employing the ab initio coupled cluster method with single, double, and perturbative triple excitations [CCSD(T)] and the correlation-consistent polarized valence quadruple zeta (cc-pVQZ) basis set. Low-lying J= 0 and J= 1 vibrational levels are reported. These are analyzed in terms of the quasilinearity of the molecule. Coriolis effects are shown to be significant. We hope that our predictions will be of value in the future when assigning rovibrational transitions in spectroscopic studies. (c) 2006 Elsevier B.V. All rights reserved.

Item Type:Article
Refereed:Yes
Divisions:Faculty of Life Sciences > School of Chemistry, Food and Pharmacy > Department of Chemistry
ID Code:11318
Uncontrolled Keywords:CORRELATED MOLECULAR CALCULATIONS, GAUSSIAN-BASIS SETS, MATRIX-ISOLATION, HBO-BOH, ALOH, HALO, ATOMS, SPECTROSCOPY, ALUMINUM, ABINITIO

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