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An ab initio calculation of the potential surface and rotation—vibration energies of the silyl radical
- Source :
- Chemical Physics Letters. 109:41-44
- Publication Year :
- 1984
- Publisher :
- Elsevier BV, 1984.
-
Abstract
- We have calculated 64 points on the ground electronic state potential energy surface of the silyl radical (SiH 3 ) using the MRD CI technique. This potential surface gives an inversion barrier of 1951 cm −1 and an equilibrium geometry of r e = 1.480 A and α e (HSiH) = 111.2°. Using the non-rigid invertor Hamiltonian with this potential we determine for SiH 3 that ν 1 = 2424 cm −1 , ν 2 = 778 cm −1 , ν 3 = 2106 cm −1 , and ν 4 = 976 cm −1 ; the inversion splitting is calculated to be 0.11 cm −1 . Rotational constants and centrifugal distortion constants have also been calculated.
Details
- ISSN :
- 00092614
- Volume :
- 109
- Database :
- OpenAIRE
- Journal :
- Chemical Physics Letters
- Accession number :
- edsair.doi...........8428f323e525828e0da9e0dcfd1ecab8