Hyperspherical close-coupling calculation of integral cross sections for the reaction H+H2→H2+H

Launay, Jean–Michel; Dourneuf, M. Le

doi:10.1016/0009-2614(89)80031-4

Cited by 201 publications

(134 citation statements)

References 37 publications

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“…The theory of reactive scattering in atom-diatom systems both in Jacobi and hyperspherical coordinates is extensively described in the literature and is not reproduced here. [126][127][128][129][191][192][193][194][195] The hyperspherical coordinates for triatomic systems involve three internal and three external coordinates. The internal coordinates include a radial coordinate called the hyperradius, ρ =  S 2 τ + s 2 τ , and two hyper-angles.…”

Section: Reactive Scattering Formalismmentioning

confidence: 99%

“…A widely used publicly available code is the ABC code of Skouteris, Castillo, and Manolopoulos, 198 which is well suited for tunneling dominated atom-diatom reactions. For complexforming reactions which generally involve deep potential energy wells, methods based on adiabatic hyperspherical coordinates of Launay and coworkers 193,195 or Pack and Parker and their co-workers 194,199,200 may be more appropriate.…”

Section: E Field-free Reactive Scattering Calculationsmentioning

confidence: 99%

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Perspective: Ultracold molecules and the dawn of cold controlled chemistry

Balakrishnan

2016

The Journal of Chemical Physics

281

271

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Ultracold molecules offer unprecedented opportunities for the controlled interrogation of molecular events, including chemical reactivity in the ultimate quantum regime. The proliferation of methods to create, cool, and confine them has allowed the investigation of a diverse array of molecular systems and chemical reactions at temperatures where only a single partial wave contributes. Here we present a brief account of recent progress on the experimental and theoretical fronts on cold and ultracold molecules and the opportunities and challenges they provide for a fundamental understanding of bimolecular chemical reaction dynamics. Published by AIP Publishing. [http://dx

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Section: Reactive Scattering Formalismmentioning

confidence: 99%

Section: E Field-free Reactive Scattering Calculationsmentioning

confidence: 99%

Perspective: Ultracold molecules and the dawn of cold controlled chemistry

Balakrishnan

2016

The Journal of Chemical Physics

281

271

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“…It therefore belongs to the P 3 nuclear permutation symmetry group and the nuclear wave function, nuclear spin excluded, belongs to the À ¼ A 2 or E irreducible representations. The specific symmetry properties of the nuclear wave function can be incorporated in a simple manner, through an appropriate choice of the hyperspherical harmonics that are built from products of simple analytical functions [21,22]. When the three-particle system under consideration has P 3 permutation symmetry, the nuclear spin of the identical particles (here, each nucleus is a fermion with 1=2 nuclear spin) must be taken into account.…”

mentioning

confidence: 99%

Ortho−ParaH2Conversion by Proton Exchange at Low Temperature: An Acc

et al. 2011

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We report extensive, accurate fully quantum, time-independent calculations of cross sections at low collision energies, and rate coefficients at low temperatures for thewhich is of key importance in astrophysics. This conversion process appears to be very efficient and dominant at low temperature, with a rate coefficient of 4:15 Â 10 À10 cm 3 molecule À1 s À1 at 10 K. The quantum mechanical results are also compared with statistical quantum predictions and the reaction is found to be statistical in the low temperature regime (T < 100 K).

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“…Finally, even if GEMS showed to be able to cope with the calculation on the grid of thermal rate coefficients via the evaluation of initial state-selected reaction probabilities obtained from different quantum scattering techniques (both TD [40][41][42][43] and TI), [44][45][46] we also investigated the case in which initial statespecific reaction probabilities are evaluated starting from wave packet simulations started in the transition state region and using flux correlation functions. This strategy is labeled within this work as the transition state wave packet scheme.…”

Section: Thermal Rate Coefficientsmentioning

confidence: 99%

An extension of the grid empowered molecular simulator to quantum reactive scattering

Rampino¹,

Faginas-Lago²,

Laganá³

et al. 2011

J Comput Chem

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Within the activities of the D37 COST Action, we have further developed the quantum dynamics framework of the grid empowered molecular simulator (GEMS) implemented on the segment of the European grid available to the COMPCHEM (computational chemistry) virtual organization. GEMS does now include in a full ab initio approach, the evaluation of the detailed quantum (both time dependent and time independent) dynamics of small systems starting from the calculation of the electronic structure properties as well as the direct calculation of thermalized properties. Illustrative, full dimensional applications of the extended simulator to the H + H 2 , N + N 2 , and O + O 2 systems are presented.

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Hyperspherical close-coupling calculation of integral cross sections for the reaction H+H2→H2+H

Cited by 201 publications

References 37 publications

Perspective: Ultracold molecules and the dawn of cold controlled chemistry

Perspective: Ultracold molecules and the dawn of cold controlled chemistry

Ortho−ParaH2Conversion by Proton Exchange at Low Temperature: An Acc

An extension of the grid empowered molecular simulator to quantum reactive scattering

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