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A new ab initio potential energy surface for the collisional excitation of O2 by H2.

Identifieur interne : 000336 ( Ncbi/Merge ); précédent : 000335; suivant : 000337

A new ab initio potential energy surface for the collisional excitation of O2 by H2.

Auteurs : Yulia Kalugina [France] ; Otoniel Denis Alpizar ; Thierry Stoecklin ; François Lique

Source :

Physical chemistry chemical physics : PCCP [ 1463-9084 ] ; 2012.

RBID : pubmed:23131827

Abstract

We present a new four dimensional (4D) potential energy surface for the O(2)-H(2) system. Both molecules were treated as rigid rotors. Potential was obtained from the electronic structure calculations using a partially spin-restricted coupled cluster with the single, double and perturbative triple excitations [RCCSD(T)] method. The four atoms were described using the augmented correlation-consistent quadruple zeta (aug-cc-pVQZ) basis sets. Bond functions were placed at mid-distance between the O(2) center of mass and the center of mass of H(2) for a better description of the van der Waals interaction. Additionally, at five characteristic geometries, we calculated perturbational components of the interaction energy using the Symmetry-Adapted Perturbation Theory [SAPT] approach to explain the anisotropy of the potential energy surface. Bound states of the O(2)-H(2) van der Waals complex are computed using this potential. Close coupling calculations of the inelastic integral cross sections of O(2) in collisions with para-H(2) and ortho-H(2) were also calculated at low energies. After Boltzmann thermal averaging, rate coefficients were obtained for temperatures ranging from 5 to 100 K. No significant differences exist between para- and ortho-H(2) results.

DOI: 10.1039/c2cp42212c
PubMed: 23131827

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<front><div type="abstract" xml:lang="en">We present a new four dimensional (4D) potential energy surface for the O(2)-H(2) system. Both molecules were treated as rigid rotors. Potential was obtained from the electronic structure calculations using a partially spin-restricted coupled cluster with the single, double and perturbative triple excitations [RCCSD(T)] method. The four atoms were described using the augmented correlation-consistent quadruple zeta (aug-cc-pVQZ) basis sets. Bond functions were placed at mid-distance between the O(2) center of mass and the center of mass of H(2) for a better description of the van der Waals interaction. Additionally, at five characteristic geometries, we calculated perturbational components of the interaction energy using the Symmetry-Adapted Perturbation Theory [SAPT] approach to explain the anisotropy of the potential energy surface. Bound states of the O(2)-H(2) van der Waals complex are computed using this potential. Close coupling calculations of the inelastic integral cross sections of O(2) in collisions with para-H(2) and ortho-H(2) were also calculated at low energies. After Boltzmann thermal averaging, rate coefficients were obtained for temperatures ranging from 5 to 100 K. No significant differences exist between para- and ortho-H(2) results.</div>
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A new ab initio potential energy surface for the collisional excitation of O2 by H2.

A new ab initio potential energy surface for the collisional excitation of O2 by H2.

Source :

Abstract

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