Rovibrational transitions of H ₂ by collision with H ⁺ at high temperature

Abstract

The H + +H 2 reaction is studied by means of both exact and statistical quantum methods. Integral cross sections for processes initiated with rotationally excited H 2 (v, j = 1) to produce molecular hydrogen in its rotational ground state are reported up to a value of the collision energy of 3 eV. Rate constants for state-to-state transitions between different H 2 rovibrational states are calculated up to 3000 K. Special emphasis is made on ortho/para conversion processes in which the parity j of the H 2 (j) states changes.

Quantum mechanical study of the high-temperature H+ + HD → D+ + H2 reaction for the primordial universe chemistry

“…The scattering wave function is computed up to the hyperradius ρ max = 17.5 a 0 , where the S J v j,v ′ j ′ (E) matrix elements are extracted for many rovibrational levels of the reactant HD and the product H 2 . This method has been successfully applied to the isotopic variants H + + H 2 (Honvault et al 2011b,a;Rao et al 2014;González-Lezana et al 2014;González-Lezana & Honvault 2017), D + + H 2 González-Lezana et al 2013Lara et al 2015) and H + + D 2 (González-Lezana et al 2009). Here we use the VLABP PES calculated by Velilla et al (2008), and which accurately describes the long-range interactions between H + and H 2 .…”

“…Lezana & Honvault 2017), D + + H 2González-Lezana et al 2013Lara et al 2015) and H + + D 2(González-Lezana et al 2009). Here we use the VLABP PES calculated byVelilla et al (2008), and which accurately describes the long-range interactions between H + and H 2 .…”

Near-resonant effects in the quantum dynamics of the H + H2+ → H2 + H+ charge transfer reaction and isotopic variants

“…20 Its infrared spectrum has been theoretically characterized with spectroscopic accuracy [21][22][23][24][25] based on highly accurate potential energy surfaces (PESs), local [26][27][28] and global. 22,[29][30][31][32][33][34][35] The H + + H 2 exchange reaction has been the subject of many experimental [36][37][38][39][40][41][42][43][44][45] and theoretical 41,[46][47][48][49][50][51][52][53][54][55][56][57][58][59][60][61][62] studies. This reaction governs the ortho/para transitions of H 2 and is also responsible for H 2 deuteration.…”

Rate constants for the H+ + H2 reaction from 5 K to 3000 K with a statistical quantum method

“…In fact, the title reaction and isotopic variants in which at least one H atom is substituted by D have been investigated by means of the statistical quantum method (SQM) of Manolopoulos and coworkers [10][11][12] a few times in the past, [13][14][15][16][17][18] making a special emphasis on the ortho-para conversion of H 2 . [19][20][21] In these works, predictions for both integral cross sections (ICSs) and rate constants obtained by means of the SQM approach were compared with the results from an "exact" calculation based on a time independent quantum…”