The chemistry of silicon in the gas phase is a driving force of the semi-conductor industry, which is essential in the search for accelerated computational power. Among a group of isomers of silicon hydrides, silaethnyl (Si<sub>2</sub>H) is one of the most interesting structures, which exhibits unique and surprising properties. The most stable structure is believed to be the bridged one, which consists of a 3-member ring between the silicon atoms and the hydrogen atom. Previous studies have shown difficult to predict the ground state, even with CCSD(T) and very large basis sets. In this study, a new approach of MRCISD(TQ) is applied. It is critical to trim the MCSCF reference space in order to perturbatively include triple and quadruple excitations. UNDMOL-1.2, an electronic structure theory suite developed at the University of North Dakota, is used to perform the calculations.

Computational study on the ground state of silaethnyl

251st National Meeting (2016)

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