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Chemical Physics Letters, Vol.490, No.1-3, 1-3, 2010
What is the structure of Si3H5-?
In 1992, Korkin and Schleyer studied in silico the structure of Si3H5-and concluded that the lowest-energy isomer of this anion has a non-planar C-s structure. More recently, Xiao et al. claimed that a cyclic form is the global minimum structure. However, they did not compare the computed energy with any other structural options. In this manuscript we reexamine the Si3H5- structure by using a genetic algorithm. We found that two dissimilar structures are candidates to be the global minima structure. One of them was reported by Xiao and coworkers, but a second one, with a coordinatively unsaturated silyl-disilene like structure, is only 0.1 kcal mol(-1) less stable. (C) 2010 Elsevier B.V. All rights reserved.