The role of collisional energy transfer in the thermal and prompt dissociation of 1-methyl allyl

Mixed quantum/classical theory for rotational energy exchange in symmetric-top-rotor + linear-rotor collisions and a case study of the ND3 + D2 system

“…We found that out of these nine components, only four transitions are driven by the potential coupling, while five transitions are driven by Coriolis coupling alone, since the potential coupling is null. The potential-driven components are: ( j,|m|) = (1,1), (2,0), (2,1) and (3,1), while the Coriolisdriven components are ( j,|m|) = (1,0), (2,2), (3,0), (3,2) and (3,3). On average, this makes the (1 À 1 2) -(1 + 1 0) process much weaker, compared to the (1 À 1 0) -(1 + 1 2) process where each component is driven by the potential coupling (see Fig.…”

“…CET plays a significant role in probing and discerning molecular interactions. It is crucial in comprehending many processes such as combustion, [1][2][3][4] recombination reactions, [5][6][7] molecule-molecule [8][9][10][11] and molecule-surface inelastic scattering, [12][13][14][15] astrochemistry, 16,17 atmospheric chemistry, [18][19][20] photo-chemistry, 21,22 and chemistry at ultracold temperatures. [23][24][25][26] Over the years, many experimental and theoretical studies have paved the way to broaden our understanding of the energy transfer that occurs during the collision of two molecules.…”

“…CET plays a significant role in probing and discerning molecular interactions. It is crucial in comprehending many processes such as combustion, 1–4 recombination reactions, 5–7 molecule–molecule 8–11 and molecule–surface inelastic scattering, 12–15 astrochemistry, 16,17 atmospheric chemistry, 18–20 photo-chemistry, 21,22 and chemistry at ultracold temperatures. 23–26…”

Adiabatic Trajectory Approximation: A New General Method in the Toolbox of Mixed Quantum/Classical Theory for Collisional Energy Transfer

“…Both have their pros and cons. For example, the classical method permits the treatment of large molecular systems − but has several fundamental flaws such as zero-point energy leakage and violation of microscopic reversibility and lacks many essential features, such as quantization of the internal molecular states, selection rules for state-to-state transitions, quantum interference, and symmetry effects. All of these are present in the full-quantum approach, but the penalty for quantum treatment of scattering is its significant computational cost.…”