Chemical Physics Letters, Vol.394, No.4-6, 271-274, 2004
Random walks based approach to study on molecular structures and torsional barrier heights of hydrogen peroxide
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, DeltaE(trans) = 386(26) cm(-1) and DeltaE(cis) = 2526(4 1) cm(-1) are in very good. agreement with experimental values. DeltaE(trans) = 385/387 cm(-1) and DeltaE(trans) = 2488/2563 cm(-1). (C) 2004 Published by Elsevier B.V.