Ab initio SCF calculations using several basis sets have been performed on a number of structural isomers of Si2H 2 and Si2H4. and their nature of bonding has been studied on the basis of bond index, valency and localized molecular orbitals (LMOs). Excepting the transition states, the stability of t
Ab initio study on the mechanism of cycloaddition reaction between H2Si=Si: and formaldehyde
โ Scribed by Xiuhui Lu; Leyi Shi; Zhenxia Lian; Yongqing Li
- Publisher
- Springer
- Year
- 2011
- Tongue
- English
- Weight
- 678 KB
- Volume
- 22
- Category
- Article
- ISSN
- 1040-0400
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๐ SIMILAR VOLUMES
Ab initio molecular orbital calculations at the QCISD (T) /6-3 1 G\* level on the isomers of Si2BH3 indicate the global minimum to be a hydrogen-bridged structure with 2x electron delocalization and planar tetra coordination around boron. Disilaborirene, analogous to borirene, lies slightly higher i
## Abstract The mechanism of the cycloaddition reaction of singlet stannylene and ethylene or formaldehyde has been studied by using density functional theory. The geometrical parameters, harmonic vibrational frequencies and energies of stationary points for potential energy surface are calculated
Ab initio calculations are used to examine the energetics for the reaction of FO radicals and H,O. Optimized geometries have been calculated for all reactants, transition states, and products at the unrestricted second-order Msller-Plesset perturbation level of theory. Both Msller-Plesset perturbati