An ab initio study of the electronic structure of SiH4, SiH3F and SiH2F2
β Scribed by F.F. Roelandt; D.F. van de Vondel; G.P. van der Kelen
- Publisher
- Elsevier Science
- Year
- 1978
- Tongue
- English
- Weight
- 447 KB
- Volume
- 50
- Category
- Article
- ISSN
- 0022-2860
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
I3he molecuIar structures of SiI-&N3 and (Sti3)2NCN have been detern&d by electron diffraction: Sii-I~Ns has a non-lincti SiNs skeleton, and (S~HJ)~NCN is a carbodiimide with SiNCKSi probably linear. A new model is pro-p&d which rationaLises the observed geome!ry of a number of molecu&r pseudohalide
## Abstract The multipleβchannel reactions SiH~3~ + SiH~3~CH~3~ β products and SiH~3~ + SiH~2~(CH~3~)~2~ β products are investigated by direct dynamics method. The minimum energy path (MEP) is calculated at the MP2/6β31+G(d,p) level, and energetic information is further refined by the MCβQCISD meth
## Abstract Raman spectra of 1,3βdisilabutane (SiH~3~CH~2~SiH~2~CH~3~) as a liquid were recorded at 293 K and as a solid at 78 K. In the Raman cryostat at 78 K an amorphous phase was first formed, giving a spectrum similar to that of the liquid. After annealing to 120 K, the sample crystallized and
A b inztio SCF calculations of the equilibrium geometries have been carried out on nine possible isomers of MHzN2, where M = C or Si, and compared with the results of MNDO calculations. The results for the carbon compounds are in good agreement with available experimental data, but in the case of th
The 22 possible valence isomers of the (CH), and (SiH), systems have been studied by ab initio molecular orbital calculations at the MP2/6-31G\*//6-31G\* + ZPE level. Optimized geometries, relative energies, and, for some selected compounds, vibrational frequencies are reported. The systematic diffe