Article
Molecular and Electronic Structure of Si3H6
Journal of the American Chemical Society
(1987)
Abstract
The ground state of disilylsilylene ((SiH3)2Si) is predicted to be the closed-shell (lAin C2 symmetry) state, about 6 kcal/mol below the lowest triplet es, in C2v symmetry) at the MP4/6-31 0( d) //3-21 0* level of theory. A second triplet with a very small Si-Si-Si angle e A in C2 symmetry) is found to be more than 30 kcal/mol above the ground state. The global minimum on the Si3H6 ground-state surface is predicted to be trisilacyclopropane, 18.3 and 9.7 kcalfmol, respectively, below (SiH3)2Si and SiH3SiH=SiH2•
Disciplines
Publication Date
September, 1987
Publisher Statement
Reprinted (adapted) with permission from Journal of the American Chemical Society 109 (1987): 5948, doi:10.1021/ja00254a008. Copyright 1987 American Chemical Society.
Citation Information
Mark S. Gordon and David Bartol. "Molecular and Electronic Structure of Si3H6" Journal of the American Chemical Society Vol. 109 Iss. 20 (1987) Available at: http://works.bepress.com/mark_gordon/62/