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The Journal of Chemical Physics
Article . 2015 . Peer-reviewed
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A new ab initio potential energy surface for the collisional excitation of N2H+ by H2

Authors: Spiefiedel, Annie; Senent, Maria Luisa; Kalugina, Yulia N.; Scribano, Yohann; Balança, Christian; Lique, Francois; Feautrier, Nicole;

A new ab initio potential energy surface for the collisional excitation of N2H+ by H2

Abstract

We compute a new potential energy surface (PES) for the study of the inelastic collisions between N2H+ and H2 molecules. A preliminary study of the reactivity of N2H+ with H2 shows that neglecting reactive channels in collisional excitation studies is certainly valid at low temperatures. The four dimensional (4D) N2H+–H2 PES is obtained from electronic structure calculations using the coupled cluster with single, double, and perturbative triple excitation level of theory. The atoms are described by the augmented correlation consistent triple zeta basis set. Both molecules were treated as rigid rotors. The potential energy surface exhibits a well depth of ≃2530 cm−1. Considering this very deep well, it appears that converged scattering calculations that take into account the rotational structure of both N2H+ and H2 should be very difficult to carry out. To overcome this difficulty, the “adiabatic-hindered-rotor” treatment, which allows para-H2(j = 0) to be treated as if it were spherical, was used in order to reduce the scattering calculations to a 2D problem. The validity of this approach is checked and we find that cross sections and rate coefficients computed from the adiabatic reduced surface are in very good agreement with the full 4D calculations.

Keywords

поверхность потенциальной энергии, Angular momentum, ab initio расчеты, 540, [PHYS.QPHY]Physics [physics]/Quantum Physics [quant-ph], потенциальная энергия, Potential energy surfaces, Basis sets, Anisotropy, Ab initio calculations, [PHYS.ASTR]Physics [physics]/Astrophysics [astro-ph], [PHYS.ASTR] Physics [physics]/Astrophysics [astro-ph], [PHYS.QPHY] Physics [physics]/Quantum Physics [quant-ph]

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selected citations
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This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
views
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