Photodissociation dynamics of ethylsilane: A b i n i t i o and RRKM study

Publisher Website
Google Scholar
Abstract
The photodissociation dynamics of ethylsilane have been investigated by ab initio molecular orbital methods. Reactants, transition state structures, and products were fully optimized at HF/3‐21G and HF/6‐31G* levels of theory; relative energies have been calculated at MP4SDQ/6‐31G*; and zero point energies and vibrational frequencies at HF/3‐21G. The calculated geometries, barrier heights, and vibrational frequencies for primary dissociation channels of ethylsilane were used to compute a unimolecular dissociation rate constant k(E) by RRKM theory. The barrier height of H2 elimination (three center) is predicted to be 66.6 kcal/mol and is in good agreement with recent experimental estimates. These findings are discussed in the light of previous and recent experimental results on ehtylsilane.