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Quasiclassical trajectory calculations of the H + O2 and O + OH reactions on spectroscopically accurate modified DMBE IV PESs

Publication . Rio, Carolina; Wang, Wenli; Brandão, J.

Here we present dynamical calculations for the O + OH and H + O2 reactions on modified Double Many-Body Expansion DMBE IV potentials. The modifications were carried out to yield spectroscopy accuracy. Our results show that the dynamical behaviour of the original DMBE IV potential has not been changed.

2010-04-30Journal article

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A full dimensional potential for H2O2 (X(1)A) covering all dissociation channels

Publication . Coelho, Daniela V.; Brandão, J.

This work presents a new full dimensional potential energy surface for the ground singlet state of hydrogen peroxide, H2O2. This potential is based on a 3 x 3 matrix to accurately reproduce all the different dissociation channels in accordance with the Wigner-Witmer rules, namely, O(D-1) + H2O(X(1)A(1)), OH(X-2 Pi) + OH(X-2 Pi), O-2(a(1)Delta(g)) + H-2(X-1 Sigma(+)(g)) e H(S-2) + HO2(X(2)A ''). It has been obtained by fitting more than 38 thousand ab initio energies computed using the aug-cc-pVTZ and aug-cc-pVQZ basis sets and extrapolated to the basis set limit. The functional form used to represent the four-body short-range interactions is based on a sum of polynomial functions of the fourth degree multiplied by a range factor, both built with intrinsic permutation symmetry and centred at specific reference geometries, to which the ab initio points computed are assigned based on a k-means algorithm. It also accounts for the electrostatic dipole-dipole interaction between two OH((2)Pi) fragments.

2017-01Journal article

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