Abstract
The optimized structures at the equilibrium, cis and trans configurations and the barrier heights for the cis and trans saddle points for hydrogen peroxide, obtained using the diffusion quantum Monte Carlo simulations are reported. The Monte Carlo calculated torsional barriers, Δ E trans = 386(26) cm −1 and Δ E cis = 2526(41) cm −1 are in very good agreement with experimental values, Δ E trans = 385/387 cm −1 and Δ E cis = 2488/2563 cm −1.
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