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. During the chemical vapor deposition processes, in which thin, pure films are applied to the surface of a substrate, silane (SiH4) is often transformed into different isomers of silicon hydrides. One of the most interesting of these is silaethnyl (Si2H), which exhibits some unique and surprising properties. Due to its abnormal structure, it has been difficult to determine its ground state geometry, as different theory levels and basis sets often generate different conclusions. Experimental studies have not yielded definitive results either. It has been shown that high theory level with a very large basis set are required in order to determine the ground state between 2A1 and 2B1. In addition, the low-lying excited states also are seen to have significantly different structures, and revealing these states could help to understand the characteristics of bonding in carbon and silicon as well as the process of chemical vapor deposition. In this study, post-MCSCF methods have been applied using various basis sets to get the structures of low-lying electronic states.

Structures of some low-lying excited states of Si<sub>2</sub>?H

247th National Meeting (2014)

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Structures of some low-lying excited states of Si2?H

Structures of some low-lying excited states of Si₂?H