Abstract
Ismail et al. 1) found out experimentally a large tunneling effect in the hydroxysilylene (HSiOH) cis-trans isomerization. For this reaction, Thompson et al. 2) developed a semiempirical 6-dimensional potential energy surface (PES) that incorporates the available experimental and theoretical data, and carried out semiclassical trajectory simulations to evaluate the energy level shift in the vibrationally ground states due to the cis-trans tunneling. The calculated energy level shift indicated a negligible tunneling effect. In this study, ab initio PES was generated by the modified Shepard interpolation, 3) and the tunneling effects were investigated by the semiclassical method of Makri et al. 4)
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