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Ab initio calculations of the stabilization energy of pentadienyl radical from rotational barriers and from lowering of bond dissociation energies

✍ Scribed by Fort, Raymond C.; Hrovat, David A.; Borden, Weston Thatcher


Book ID
127005544
Publisher
American Chemical Society
Year
1993
Tongue
English
Weight
746 KB
Volume
58
Category
Article
ISSN
0022-3263

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WC have calculated 64 points on the ground electronic state potential energy surface of the silyl radical (SiHs) using the MRD CI technique. This potential surface gives an inversion barrier of 1951 cm-' and an equilibrium geometry of re = 1.480 A and ae(HSiH) = 1 1 1 .?. Using the non-rigid inverto