Vibrational quenching of CN− in collisions with He and Ar

Mant, Barry P.; Yurtsever, E.; González-Sánchez, Lola; Wester, Roland; Gianturco, F. A.

doi:10.1063/5.0039854

Cited by 5 publications

(4 citation statements)

References 78 publications

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“…These findings indicate that the inclusion of the (non-observable) proton-exchange channels subtracts flux to the purely inelastic channels but end up producing the same overall energy-transfer efficiency as obtained from the purely inelastic collisional process. (iii) In contrast with our earlier findings discussing vibrational cooling of molecular negative ions in collision with He atoms, 38,39 the present results with a cation as a partner for He show that the vibrational and rotational cooling rate coefficients are several orders of magnitude larger than in the case of anionic partners over the same range of T values. Our rovibrational rate coefficients are also of the same order of magnitude as the purely rotationally inelastic rate coefficients of our earlier study (e.g., see Fig.…”

Section: Supplementary Materialscontrasting

confidence: 99%

Efficiency of rovibrational cooling of HeH+ by collisions with He: Cross sections and rate coefficients from quantum dynamics

Gianturco

Giri

González-Sánchez

et al. 2021

The Journal of Chemical Physics

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By extending an earlier study [Gianturco et al., J. Chem. Phys. 154, 054311 (2021)] on the purely rotational excitation of HeH + by He atoms, we report in this paper integral cross sections and rate coefficients for rovibrational excitation and de-excitation processes in HeH + due to collisions with He. The data were obtained using a new ab initio potential energy surface that includes the vibrational degree of freedom. The results are compared with those computed using the earlier potential energy surface by Panda and Sathyamurthy [J. Phys. Chem. A 107, 7125 (2003)] that additionally accounts for the proton-exchange reaction between HeH + and He. It is shown that the exchange channel contributes nearly as much as the inelastic channel to the vibrational excitation and de-excitation processes and that the total rate constants pertaining to the purely inelastic processes are largely of the same magnitude as those obtained when both inelastic and reactive channels are included in the dynamics. The inelastic rovibrational rate coefficients involving this astrophysical cation are also found to be much larger than those obtained for anions present in similar interstellar environments.

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Section: Supplementary Materialscontrasting

confidence: 99%

Efficiency of rovibrational cooling of HeH+ by collisions with He: Cross sections and rate coefficients from quantum dynamics

Gianturco

Giri

González-Sánchez

et al. 2021

The Journal of Chemical Physics

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“…The same conclusions were also reached by our earlier calculations for the CN − anion in collisions with the same two partners. 56 Some authors 55 also suggested scaling procedures which were found to fare slightly better but which further underline the need to have the actual rate coefficients separately computed for the two systems.…”

Section: Resultsmentioning

confidence: 99%

HeH⁺ Collisions with H₂: Rotationally Inelastic Cross Sections and Rate Coefficients from Quantum Dynamics at Interstellar Temperatures

et al. 2022

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We report for the first time an accurate ab initio potential energy surface for the HeH + –H 2 system in four dimensions (4D) treating both diatomic species as rigid rotors. The computed ab initio potential energy point values are fitted using an artificial neural network method and used in quantum close coupling calculations for different initial states of both rotors, in their ground electronic states, over a range of collision energies. The state-to-state cross section results are used to compute the rate coefficients over a range of temperatures relevant to interstellar conditions. By comparing the four dimensional quantum results with those obtained by a reduced-dimensions approach that treats the H 2 molecule as an averaged, nonrotating target, it is shown that the reduced dimensionality results are in good accord with the four dimensional results as long as the HeH + molecule is not initially rotationally excited. By further comparing the present rate coefficients with those for HeH + –H and for HeH + –He, we demonstrate that H 2 molecules are the most effective collision partners in inducing rotational excitation in HeH + cation at interstellar temperatures. The rotationally inelastic rates involving o -H 2 and p -H 2 excitations are also obtained and they turn out to be, as in previous systems, orders of magnitude smaller than those involving the cation. The results for the H 2 molecular partner clearly indicate its large energy-transfer efficiency to the HeH + system, thereby confirming its expected importance within the kinetics networks involving HeH + in interstellar environments.

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“…Qu et al 5 report ab initio potentials for several low-lying electronic states of NO, which allow the accurate determination of its rovibrational levels. Three-dimensional atom-diatom PESs include those for CN − + Rg (Rg = He and Ar) by Mant et al 6 and for Ar + ArH + by Koner. 7 PESs for systems involving more than three atoms are more challenging.…”

Section: A Collisional Dynamics On Ab Initio Potentials In Small Systemsmentioning

confidence: 99%

“…Desrousseaux et al 8 study the rotational excitation of PN by collisions with H 2 . In addition, Mant et al 6 report vibrational quenching cross sections for CN − by He and Ar.…”

Section: Editorialmentioning

confidence: 99%

Quantum dynamics with ab initio potentials

Guo

Worth

Domcke

2021

The Journal of Chemical Physics

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Vibrational quenching of CN− in collisions with He and Ar

Abstract: Accurate quantum dynamics simulation of the photodetachment spectrum of the nitrate anion () based on an artificial neural network diabatic potential model

Cited by 5 publications

References 78 publications

Efficiency of rovibrational cooling of HeH+ by collisions with He: Cross sections and rate coefficients from quantum dynamics

Efficiency of rovibrational cooling of HeH+ by collisions with He: Cross sections and rate coefficients from quantum dynamics

HeH⁺ Collisions with H₂: Rotationally Inelastic Cross Sections and Rate Coefficients from Quantum Dynamics at Interstellar Temperatures

Quantum dynamics with ab initio potentials

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Vibrational quenching of CN− in collisions with He and Ar

Abstract: Accurate quantum dynamics simulation of the photodetachment spectrum of the nitrate anion () based on an artificial neural network diabatic potential model

Cited by 5 publications

References 78 publications

Efficiency of rovibrational cooling of HeH+ by collisions with He: Cross sections and rate coefficients from quantum dynamics

Efficiency of rovibrational cooling of HeH+ by collisions with He: Cross sections and rate coefficients from quantum dynamics

HeH+ Collisions with H2: Rotationally Inelastic Cross Sections and Rate Coefficients from Quantum Dynamics at Interstellar Temperatures

Quantum dynamics with ab initio potentials

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HeH⁺ Collisions with H₂: Rotationally Inelastic Cross Sections and Rate Coefficients from Quantum Dynamics at Interstellar Temperatures