Electron diffraction studies of the hydrides Si2H6 and P2H4

“…For comparison purposes, we also computed elastic electron cross sections for disilane, Si 2 H 6 , and ethane, C 2 H 6 , under the same conditions as for CH 3 SiH 3 , i.e., using the static-exchange approximation, the 6-311ϩϩG(3d,2p) basis set, and the respective ground-state equilibrium geometries. 24,25 To describe the excited states of CH 3 SiH 3 , we used the improved virtual orbital ͑IVO͒ approximation. 26 In the collision calculations, a common IVO was used to describe singlet and triplet excited states having the same nominal configuration; excitation thresholds were computed using that common orbital and the appropriate ͑singlet or triplet͒ Hamiltonian.…”

Section: Computational Detailsmentioning

confidence: 99%

Low-energy electron scattering by methylsilane

Bettega

Winstead

McKoy

2003

The Journal of Chemical Physics

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We report calculated elastic and inelastic cross sections for low-energy electron collisions with methylsilane, CH 3 SiH 3 , obtained using the Schwinger multichannel method. The elastic cross sections, obtained within the static-exchange approximation, are compared with elastic results for C 2 H 6 and Si 2 H 6 . Electron-impact excitation cross sections were computed for sixteen electronic states arising from excitation out of the two highest-lying valence orbitals. The dissociation of the lowest few states was examined through limited electronic-structure calculations, which indicated that the 2 1,3 A 1 states dissociate to CH 3 SiHϩH 2 while the 1 1,3 E states dissociate to CH 3 ϩSiH 3 .

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“…[38][39][40][41] The geometric parameters of Si 2 H 6 have been determined by electron diffraction to be R = 2.331(3) Å, r = 1.493(3) Å, and y = 110.3(4)1. 42 The threefold barrier for internal rotation via the transition state (TS) with D 3h symmetry has been determined from high-resolution torsional and tunnelling spectroscopy of IR transitions to be V 3 = 407 cm…”

Section: Introductionmentioning

confidence: 99%