Insertion and Abstraction Pathways in the ReactionO(D21)+

Abstract

Rigorous quantum dynamical calculations have been performed on the ground 1 1A' and first excited 1 1A" electronic states of the title reaction, employing the most accurate potential energy surfaces available. Product rovibrational quantum state populations and rotational angular momentum alignment parameters are reported, and are compared with new experimental, and quasiclassical trajectory calculated results. The quantum calculations agree quantitatively with experiment, and reveal unequivocally that the 1 1A" excited state participates in the reaction.

Interactions and dynamics in Li+Li2 ultracold collisions

“…It is therefore interesting to compare the scattering results obtained here with those for insertion reactions that have been studied at ordinary temperatures ͑ϳ100 meV͒. [65][66][67][68] These reactions are also characterized by high inelastic and reactive probabilities. The final-state vibrational distributions decrease with v and the rotational distributions peak at high n for each final v. If all product states are equally probable, the product state distribution is proportional to the density of available states, which depends on the rotational degeneracy and the density of translational states.…”

“…20 and 21͒ and K + K 2 ͑Ref. 24͒ and also in studies of insertion reactions such as N͑ 2 D͒ +H 2 → NH+H, 65 O͑ 1 D͒ +H 2 → OH +H, 66,67 and S͑ 2 D͒ +H 2 → SH+H ͑Ref. 68͒ at thermal energies.…”

“…A high inelastic probability is a feature of reactions proceeding over a deep well. 20,24,[65][66][67][68] The final-state rotational distributions at ϳ1 nK are shown in Fig. 14.…”

Molecular dynamics simulations of D2O ice photodesorption

“…Then, a FranckCondon excitation is performed and the system is put on the first electronically excited state, on the DKÃ 1 B 1 PES. [51][52][53] The excitation energies are calculated by computing the energy difference between a D 2 O ice with an excited molecule and one with a ground state D 2 O molecule (both molecules with the same coordinates). The calculated D 2 O amorphous ice spectrum is shifted 0.02 eV with respect to that for H 2 O amorphous ice.…”

Ortho−ParaH2Conversion by Proton Exchange at Low Temperature: An Acc

“…[13], and thus, a brief summary will suffice here. This method is robust and accurate and has already proved successful in describing atom-diatom insertion reactions [14][15][16], OH þ atom reactions [17], and ultracold collisions [18,19]. At each hyperradius, the scattering wave function is expanded on a set of hyperspherical adiabatic states of a reference Hamiltonian.…”