A LAGROBO strategy to fit potential energy surfaces: the OH+HCl reaction

Rodriguez, Arnulfo; Garcı́a, Ernesto; Hernández, María del Pilar; Laganá, Antonio

doi:10.1016/s0009-2614(02)00835-7

Cited by 27 publications

(29 citation statements)

References 16 publications

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“…1 for a survey of the literature. An important aspect of the theoretical studies [2][3][4][5][6] is the potential energy surface for the reaction which was investigated either through the use of semi-empirical models or by means of ab initio electronic structure calculations. Most of these studies concentrate on the transition state for the reaction.…”

Section: Introductionmentioning

confidence: 99%

Ab initio computed diabatic potential energy surfaces of OH–HCl

Wormer

Kłos

Groenenboom

et al. 2005

The Journal of Chemical Physics

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The two four-dimensional diabatic potential energy surfaces ͑DPESs͒ for OH-HCl are computed that correlate with the twofold degenerate 2 ⌸ ground state of the free OH radical. About 20 000 points on the surface are obtained by the ab initio coupled-cluster and multi-reference configuration interaction methods. Analytic forms for the diabatic potential energy surfaces are derived as expansions in complete sets of orthogonal functions depending on the three intermolecular angles. The numeric computation of the angular expansion coefficients is discussed. The distance-dependence of the angular coefficients is represented by the reproducing kernel Hilbert space method. It is checked that both diabatic potentials converge for large intermolecular separations to the values computed directly from the electrostatic multipole expansion. The final DPESs are discussed and illustrated by some physically meaningful one-and two-dimensional cuts through them.

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Section: Introductionmentioning

confidence: 99%

Ab initio computed diabatic potential energy surfaces of OH–HCl

Wormer

Kłos

Groenenboom

et al. 2005

The Journal of Chemical Physics

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“…The overall potential is formulated as a linear combination of V A,BC−C,AB , V B,C A−A,BC and V C,AB−B,C A using weights depending on the closeness of the molecular geometry to collinearity (from this the name Largest Angle Generalization of the Rotating Bond order (LAGROBO) potential [31]). Extensions to four atoms are also considered [32].…”

Section: Fittingmentioning

confidence: 99%

COMPCHEM: Progress Towards GEMS a Grid Empowered Molecular Simulator and Beyond

et al. 2010

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Foundations and structure of the building blocks of GEMS, the ab initio molecular simulator designed for implementation on the EGEE computing Grid, are analyzed. The impact of the computational characteristics of the codes composing its blocks (the calculation of the ab initio potential energy values, the integration of the dynamics equations of the nuclear motion, and the statistical averaging of microscopic information to evaluate the relevant observable properties) on their Grid implementation when using rigorous ab initio quantum methods are discussed. The requests prompted by this approach for new computational developments are also examined by considering the present implementation of the simulator that is specialized in atom diatom reactive exchange processes.

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“…Until recently, obtaining PESs for the HCl + OH reaction has been primarily empirical, and some of the theoretical predictions deviate considerably from the experimental rate coefficients, particularly at low temperatures . The conventional transition‐state theory is often used to explain the quantum mechanical effect using semi‐classical methods; however, its accuracy at low temperatures is difficult to assess …”

Section: Introductionmentioning

confidence: 99%

Temperature Dependence of the Reaction HCl + OH → Cl + H₂O between 140 and 1100 K

Ree

Kim

2018

Bulletin Korean Chem Soc

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Temperature dependence of the molecule-radical reaction HCl + OH ! Cl + H 2 O at temperatures between 140 and 1100 K is studied using a quasiclassical trajectory method. Potential energy surfaces are formulated using pair-wise additive two-body, nonadditive three-body, and four-body analytic forms and long-range interactions. At temperatures above 300 K, the reaction occurs by direct collisions and the calculated rate constant fits the Arrhenius equation k dir = 4.85 × 10 −12 exp.(−631 AE 10/T) cm 3 /molecule/s. At temperatures below 300 K, the reaction is driven by an attractive potential and occurs through the formation of a ClH…OH collision complex, which is sufficiently long-lived to enhance quantum mechanical tunneling of the H atoms. The sum of the direct and complex-mode reaction rates effectively describes the reaction occurring at temperatures in the 140-1100 K temperature range.

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A LAGROBO strategy to fit potential energy surfaces: the OH+HCl reaction

Cited by 27 publications

References 16 publications

Ab initio computed diabatic potential energy surfaces of OH–HCl

Ab initio computed diabatic potential energy surfaces of OH–HCl

COMPCHEM: Progress Towards GEMS a Grid Empowered Molecular Simulator and Beyond

Temperature Dependence of the Reaction HCl + OH → Cl + H₂O between 140 and 1100 K

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A LAGROBO strategy to fit potential energy surfaces: the OH+HCl reaction

Cited by 27 publications

References 16 publications

Ab initio computed diabatic potential energy surfaces of OH–HCl

Ab initio computed diabatic potential energy surfaces of OH–HCl

COMPCHEM: Progress Towards GEMS a Grid Empowered Molecular Simulator and Beyond

Temperature Dependence of the Reaction HCl + OH → Cl + H2O between 140 and 1100 K

Contact Info

Product

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About

Temperature Dependence of the Reaction HCl + OH → Cl + H₂O between 140 and 1100 K