The He + ${\rm H}_2^+$H2+ → HeH+ + H reaction: <i>Ab initio</i> studies of the potential energy surface, benchmark time-independent quantum dynamics in an extended energy range and comparison with experiments

Fazio, Dario De; Castro-Vitores, Miguel de; Aguado, Alfredo; Aquilanti, Vincenz̊o; Cavalli, Simonetta

doi:10.1063/1.4772651

Cited by 46 publications

(67 citation statements)

References 74 publications

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“…This makes it a convenient tool for investigating resonance effects in a broad class of reactions, e.g., those involving ions and molecules, where recent time independent close coupling studies 67,68 have found a large number of non-zero helicity states contributing to the integral cross sections.…”

Section: Conclusion and Discussionmentioning

confidence: 99%

Complex angular momentum theory of state-to-state integral cross sections: resonance effects in the F + HD → HF(v′ = 3) + D reaction

Sokolovski

Akhmatskaya

Echeverría‐Arrondo

et al. 2015

Phys. Chem. Chem. Phys.

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State-to-state reactive integral cross sections (ICSs) are often affected by quantum mechanical resonances, especially near a reactive threshold. An ICS is usually obtained by summing partial waves at a given value of energy. For this reason, the knowledge of pole positions and residues in the complex energy plane is not sufficient for a quantitative description of the patterns produced by resonance. Such description is available in terms of the poles of an S-matrix element in the complex plane of the total angular momentum. The approach was recently implemented in a computer code ICS_Regge, available in the public domain [Comput. Phys. Commun., 2014, 185, 2127. In this paper, we employ the ICS_Regge package to analyse in detail, for the first time, the resonance patterns predicted for integral cross sections

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Section: Conclusion and Discussionmentioning

confidence: 99%

Complex angular momentum theory of state-to-state integral cross sections: resonance effects in the F + HD → HF(v′ = 3) + D reaction

Sokolovski

Akhmatskaya

Echeverría‐Arrondo

et al. 2015

Phys. Chem. Chem. Phys.

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“…Theoretical studies require, then, larger spatial grid sizes, making the quantum dynamical simulation computationally expensive. [1][2][3][4][5][6][7][8][9][10][11][12][13] Many of these systems possess no activation barrier in the entrance channel. As a result, a large number of partial waves is required to converge the cross sections and the J-shifting method usually does not work very well.…”

Section: Introductionmentioning

confidence: 99%

“…It is then not surprising that the structure and dynamics of, for example, RgH + 2 (Rg = He, Ne, Ar) systems, have been the subject of a large number of both theoretical and experimental studies: ab initio electronic structure, ro-vibrational spectra, reaction cross sections, and rate constants have been calculated before. 4,[6][7][8][15][16][17][18][19][20][21][22][23][24][25][26] Complexes containing two rare gas atoms and a proton are also well studied. 12,[27][28][29][30][31][32][33][34][35][36] Both RgH + 2 a) t.gonzalez.lezana@csic.es b) adi07@iitg.ernet.in and [RgHRg/Rg ] + cases are found to display a global potential energy minimum at the collinear configuration.…”

Section: Introductionmentioning

confidence: 99%

Wave packet and statistical quantum calculations for the He + NeH+ → HeH+ + Ne reaction on the ground electronic state

Koner

Barrios

González‐Lezana

et al. 2014

The Journal of Chemical Physics

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A real wave packet based time-dependent method and a statistical quantum method have been used to study the He + NeH(+) (v, j) reaction with the reactant in various ro-vibrational states, on a recently calculated ab initio ground state potential energy surface. Both the wave packet and statistical quantum calculations were carried out within the centrifugal sudden approximation as well as using the exact Hamiltonian. Quantum reaction probabilities exhibit dense oscillatory pattern for smaller total angular momentum values, which is a signature of resonances in a complex forming mechanism for the title reaction. Significant differences, found between exact and approximate quantum reaction cross sections, highlight the importance of inclusion of Coriolis coupling in the calculations. Statistical results are in fairly good agreement with the exact quantum results, for ground ro-vibrational states of the reactant. Vibrational excitation greatly enhances the reaction cross sections, whereas rotational excitation has relatively small effect on the reaction. The nature of the reaction cross section curves is dependent on the initial vibrational state of the reactant and is typical of a late barrier type potential energy profile.

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“…For the nuclear motion computations presented in this paper, the PES of H 2 He + was taken from Ref. 63 In the full-dimensional GENIUSH vibration-only boundstate computations, we use 40 and 200 scaled Laguerre-DVR points along the r and R coordinates in the range of [1.0, 5.0] and [0.5, 40.0] bohrs, respectively. On the angular coordinate, we use 40 unscaled Legendre-DVR points in the interval of (0.0, 180.0) • .…”

Section: A Computational Detailsmentioning

confidence: 99%

A general variational approach for computing rovibrational resonances of polyatomic molecules. Application to the weakly bound H2He+ and H2⋅CO systems

Papp

Szidarovszky

Császár

2017

The Journal of Chemical Physics

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The quasi-variational quantum chemical protocol and code GENIUSH [E. Mátyus et al., J. Chem. Phys. 130, 134112 (2009) and C. Fábri et al., J. Chem. Phys. 134, 074105 (2011)] has been augmented with the complex absorbing potential (CAP) technique, yielding a method for the determination of rovibrational resonance states. Due to the effective implementation of the CAP technique within GENIUSH, the GENIUSH-CAP code is a powerful tool for the study of important dynamical features of arbitrary-sized molecular systems with arbitrary composition above their first dissociation limit. The GENIUSH-CAP code has been tested and validated on the HHe cation: the computed resonance energies and lifetimes are compared to those obtained with a previously developed triatomic rovibrational resonance-computing code, DFOPI-CCS [T. Szidarovszky and A. G. Császár Mol. Phys. 111, 2131 (2013)], utilizing the complex coordinate scaling method. A unique feature of the GENIUSH-CAP protocol is that it allows the simple implementation of reduced-dimensional dynamical models. To prove this, resonance energies and lifetimes of the H⋅CO van der Waals complex have been computed utilizing a four-dimensional model (freezing the two monomer stretches), and a related potential energy surface, of the complex.

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The He + ${\rm H}_2^+$H2+ → HeH+ + H reaction: Ab initio studies of the potential energy surface, benchmark time-independent quantum dynamics in an extended energy range and comparison with experiments

Abstract: The He + H + 2 → HeH + + H reaction: Ab initio studies of the potential energy surface, benchmark time-independent quantum dynamics in an extended energy range and comparison with experiments

Cited by 46 publications

References 74 publications

Complex angular momentum theory of state-to-state integral cross sections: resonance effects in the F + HD → HF(v′ = 3) + D reaction

Complex angular momentum theory of state-to-state integral cross sections: resonance effects in the F + HD → HF(v′ = 3) + D reaction

Wave packet and statistical quantum calculations for the He + NeH+ → HeH+ + Ne reaction on the ground electronic state

A general variational approach for computing rovibrational resonances of polyatomic molecules. Application to the weakly bound H2He+ and H2⋅CO systems

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