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Low-lying stationary states of Si3H and its anion

✍ Scribed by Josef Kalcher; Alexander F Sax

Publisher: Elsevier Science
Year: 1996
Tongue: English
Weight: 590 KB
Volume: 259
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(96)00719-1

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✦ Synopsis

The ground states of Si3H and Si3H-have been found as 2A l (C2v) and IA l (C2v), respectively, and both correspond to planar cyclic hydrogen-bridged geometries. The adiabatic electron affinity is calculated as 256 kJ/mol at the CCSD-(T) level of theory. The in-plane fluxionality of the neutral radical is much more pronounced than that of the negative ion. Besides these two minima, various stationary points (minima as well as transition states) for the neutral as well as the negative ion have been located. Several triplet negative ion states are found to be adiabatically stable.

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