Global nine-dimensional potential energy surface for the H5 system. I. <i>Ab initio</i> multiple reference single and double excitation configuration interaction computations

Aguado, Alfredo; Tablero, C.; Paniagua, Miguel

doi:10.1063/1.478687

Cited by 2 publications

(1 citation statement)

References 39 publications

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“…In fact, although there has been an increasing number of studies on four-atom reactions [10], very few have been so far carried out on ®ve-atom species using global potential energy surfaces that cover all possible reaction channels. To our knowledge, the only available studies refer to ®ve-atom [11,12] and six-atom [11] hydrogenic systems H n , and hence bene®t from the small number of electrons and high permutational symmetry of the molecular 8 …”

Section: Introductionmentioning

confidence: 99%

Test studies on the potential energy surface and rate constant for the OH+O3 atmospheric reaction

Varandas

Zhang

2000

Chemical Physics Letters

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We report a single-valued potential energy surface for HO 4 2 A from the double many-body expansion method. All n-body n 2±4 energy terms are taken from published studies on the relevant fragments, with a ®ve-body energy term of Gaussian form added to mimic the experimental activation energy for the OH v 0 O 3 reaction. A detailed dynamics study of this reaction is also reported using classical trajectories. Good agreement with existing experimental data is obtained. Ó

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Section: Introductionmentioning

confidence: 99%

Test studies on the potential energy surface and rate constant for the OH+O3 atmospheric reaction

Varandas

Zhang

2000

Chemical Physics Letters

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Global nine-dimensional potential energy surface for the H5 system. II. Fit to an analytical expression

Tablero

Aguado

Paniagua

1999

The Journal of Chemical Physics

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A global nine-dimensional potential energy surface (GPES) for the adiabatic ground state of the H5 system which fits the ab initio data, reported in the previous paper of this series, has been obtained (root-mean-square error 2.2 kcal/mol). The global fitting procedure is an extension of the corresponding procedure for triatomic and tetra-atomic systems including the functional form previously proposed by the authors. The H5 GPES obtained here is totally symmetric with respect to permutations of the hydrogen atoms and satisfies the criteria needed to be used in scattering calculations.

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Global nine-dimensional potential energy surface for the H5 system. I. Ab initio multiple reference single and double excitation configuration interaction computations

Abstract: A new ab initio potential energy surface for the collisional excitation of HCN by para-and ortho-H2 Global ab initio potential energy surfaces for the ClH 2 reactive system

Cited by 2 publications

References 39 publications

Test studies on the potential energy surface and rate constant for the OH+O3 atmospheric reaction

Test studies on the potential energy surface and rate constant for the OH+O3 atmospheric reaction

Global nine-dimensional potential energy surface for the H5 system. II. Fit to an analytical expression

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