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Predictions of ground states of LiGa and NaGa

Authors
Journal
Chemical Physics Letters
0009-2614
Publisher
Elsevier
Publication Date
Volume
262
Issue
6
Identifiers
DOI: 10.1016/s0009-2614(96)01138-4

Abstract

Abstract The ground and very low-lying excited states of LiGa and NaGa have been studied using high level ab initio techniques. At the QCISD(T)/6-311 + G(2df) level of theory, the 1Σ + state was found to be the most stable for both molecules. The equilibrium bond lengths and dissociation energies were found to be: R( LiGa) = 2.865 A ̊ and D 0(LiGa) = 22.3 kcal/mol and R( NaGa) = 3.174 A ̊ and D 0(NaGa) = 17.1 kcal/mol. Trends within the ground electronic states of LiB, NaB, LiAl, NaAl, LiGa and NaGa are discussed and predictions for related AlkM (Alk LiCs and MBTl) species are made.

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