Ab initio study of H++H2 collisions: Elastic/inelastic and charge transfer processes

Amaran, Saieswari; Kumar, Sanjay

doi:10.1016/j.cplett.2007.10.098

Cited by 19 publications

(11 citation statements)

References 31 publications

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“…(2)], obtained at E = 30 eV using the infinite order sudden approximation (IOSA) with diatomics-in-molecules (DIM) potentials. Ab initio calculations of Saieswari and Kumar 10 yielded results in agreement with those of Baer et al Krstić 11 and Krstić and Janev 12 also employed IOSA at E < 15 eV, and further considered dissociative processes. More recently, Amaran and Kumar 13 have evaluated differential cross sections for electron capture and vibrational excitation at energies between 4.67 and 10 eV.…”

Section: Introductionsupporting

confidence: 77%

Influence of nuclear exchange on nonadiabatic electron processes in H$^+$++H$_2$2 collisions

Errea

Illescas

Macías

et al. 2010

The Journal of Chemical Physics

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H + +H 2 collisions are studied by means of a semiclassical approach that explicitly accounts for nuclear rearrangement channels in nonadiabatic electron processes. A set of classical trajectories is used to describe the nuclear motion, while the electronic degrees of freedom are treated quantum mechanically in terms of a three-state expansion of the collision wavefunction. We describe electron capture and vibrational excitation, which can also involve nuclear exchange and dissociation, in the E = 2-1000 eV impact energy range. We compare dynamical results obtained with two parametrizations of the potential energy surface of H + 3 ground electronic state. Total cross sections for E > 10 eV agree with previous results using a vibronic close-coupling expansion, and with experimental data for E < 10 eV. Additionally, some prototypical features of both nuclear and electron dynamics at low E are discussed.

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Section: Introductionsupporting

confidence: 77%

Influence of nuclear exchange on nonadiabatic electron processes in H$^+$++H$_2$2 collisions

Errea

Illescas

Macías

et al. 2010

The Journal of Chemical Physics

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“…processes have been also studied [186][187][188][189] by means of QM approaches such as the vibrational close-coupling rotational infinite-orderapproximation originally applied by Schinke and McGuire for the H + 3 system [190]. It was then possible to establish the comparison with previously measured ICSs, DCSs and transition probabilities [167,191,192].…”

Section: Theoretical Studiesmentioning

confidence: 99%

The H⁺+ H₂reaction

González‐Lezana

Honvault

2014

International Reviews in Physical Chemistry

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H + 3 plays a crucial role in Astrophysics, taking part in the early chemistry responsible for the formation of the stars. It is also one of the most abundant ionic species in hydrogen plasmas. The spectroscopy of the system has been the subject of intensive work in the past. Association processes to form H + 3 and dissociative recombination with electrons have been also investigated in detail in order to understand the observed abundance of the molecule in the interstellar medium. Besides all these questions, in this work, we review some of the most relevant aspects regarding the dynamics of the H + +H 2 reaction and its isotopic variants. A discussion on the most commonly found numerical difficulties in the theoretical study of this reactive collision is included.

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“…Beyond that crossing, the ionatom collision may lead, besides the reactive non-chargetransfer ͑RNCT͒ channel considered here, to a two other different product channels depending on whether there is only a charge-transfer process ͑the nonreactive charge-transfer channel͒ or the reaction is accompanied by a transfer of the charge from the reactant ion to the product diatom ͑the reactive charge-transfer channel͒. 17,18,[27][28][29][30][31][32][33][34][35][36][37] Previous studies concerning the RNCT channel on the title reaction 5 suggest that at least some fine details of the process may be influenced by the PES employed in the theoretical calculations. Thus, the precise description of the large number of resonances existing in the reaction probabilities or the extremely oscillating shape of the opacity functions in terms of J could possibly depend on the topology of the surface.…”

Section: Introductionmentioning

confidence: 99%

Effects of the rotational excitation of D2 and of the potential energy surface on the H++D2→HD+D+ reaction

González‐Lezana

Honvault

Jambrina

et al. 2009

The Journal of Chemical Physics

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The H + +D 2 → HD+ D + reaction has been theoretically investigated by means of an exact quantum mechanical approach, a quasiclassical trajectory method, and two statistical methods based in the propagation of either wave functions or trajectories. The study addresses the possible changes on the overall dynamics of the title reaction when the D 2 diatom is rotationally excited to its v =0, j =1 state. In addition, the reactivity for the ground rotational state on two different potential energy surfaces ͑PESs͒, namely, the surface by Aguado et al. ͓J. Chem. Phys. 112, 1240 ͑2000͔͒ and the PES by Kamisaka et al. ͓J. Chem. Phys. 116, 654 ͑2002͔͒, is examined. Reaction probabilities and cross sections at 0.524 and 0.1 eV collision energies are calculated. The major differences with respect to the reaction initiated with D 2 in its ground rovibrational state are observed for the lowest collision energy E c = 0.1 eV. Differential cross sections have been found to depend to some extend on the PES employed. In addition, at E c = 0.1 eV further discrepancies in the total and rotational cross sections are noticeable.

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Ab initio study of H++H2 collisions: Elastic/inelastic and charge transfer processes

Cited by 19 publications

References 31 publications

Influence of nuclear exchange on nonadiabatic electron processes in H$^+$++H$_2$2 collisions

Influence of nuclear exchange on nonadiabatic electron processes in H$^+$++H$_2$2 collisions

The H⁺+ H₂reaction

Effects of the rotational excitation of D2 and of the potential energy surface on the H++D2→HD+D+ reaction

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Ab initio study of H++H2 collisions: Elastic/inelastic and charge transfer processes

Cited by 19 publications

References 31 publications

Influence of nuclear exchange on nonadiabatic electron processes in H$^+$++H$_2$2 collisions

Influence of nuclear exchange on nonadiabatic electron processes in H$^+$++H$_2$2 collisions

The H+ + H2reaction

Effects of the rotational excitation of D2 and of the potential energy surface on the H++D2→HD+D+ reaction

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The H⁺+ H₂reaction