Nuclear spin dependence of the reaction of H3+ with H2. I. Kinetics and modeling
Journal of Chemical Physics
Articles you may be interested in Radiative charge transfer in He+ + H2 collisions in the milli-to nano-electron-volt range: A theoretical study within state-to-state and optical potential approaches Exact quantum dynamics study of the O + + H 2 ( v = 0 , j = 0 ) → O H + + H ion-molecule reaction and comparison with quasiclassical trajectory calculations Analytical derivatives and non-adiabatic coupling matrix elements are derived for H + n systems (n = 3-5). The method uses a generalized
... a generalized Hellmann-Feynman theorem applied to a multi-state description based on diatomics-in-molecules (for H + 3 ) or triatomics-in-molecules (for H + 4 and H + 5 ) formalisms, corrected with a permutationally invariant many-body term to get high accuracy. The analytical non-adiabatic coupling matrix elements are compared with ab initio calculations performed at multi-reference configuration interaction level. These magnitudes are used to calculate H 2 (v ′ = 0, j ′ = 0) + H + 2 (v, j = 0) collisions, to determine the effect of electronic transitions using a molecular dynamics method with electronic transitions. Cross sections for several initial vibrational states of H + 2 are calculated and compared with the available experimental data, yielding an excellent agreement. The effect of vibrational excitation of H + 2 reactant and its relation with non-adiabatic processes are discussed. Also, the behavior at low collisional energies, in the 1 meV-0.1 eV interval, of interest in astrophysical environments, is discussed in terms of the long range behaviour of the interaction potential which is properly described within the triatomics-in-molecules formalism. C 2015 AIP Publishing LLC. [http://dx.