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An ab initio calculation of the potential surface and rotation—vibration energies of the silyl radical

✍ Scribed by P.R. Bunker; G. Olbrich

Publisher
Elsevier Science
Year
1984
Tongue
English
Weight
299 KB
Volume
109
Category
Article
ISSN
0009-2614

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✦ Synopsis

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 invertor Hamiltonian with this potential we determine for SiH3 that vr = 1424 cm-l. v2 = 778 cm-', v3 = 2 106 cm-', and ~4 = 976 cm-r ; the inversion splitting is calculated to be 0.11 cm-' _ Rotational constants and centrifugal distortion constants have also been calculated.

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