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The extension of mixed quantum/classical theory (MQCT) to describecollisional energy transfer is developed for symmetric-top-rotor + linear-rotorsystem type and is applied to $ \rm ND_3 + \rm D_2 $. State-to-state transitioncross sections are computed in a broad energy range for all possible processes:when both $ \rm ND_3$ and $ \rm D_2$ molecules are excited or both arequenched, when one is excited while the other is quenched and vice versa, when$ \rm ND_3 $ state changes its parity while $ \rm D_2 $ is excited or quenched,and when $ \rm ND_3 $ is excited or quenched while $ \rm D_2 $ remains in thesame state, ground or excited. In all these processes the results of MQCT arefound to approximately satisfy the principle of microscopic reversibility. Fora set of sixteen state-to-state transitions available from literature forcollision energy $ \rm 800 cm^{-1} $ the values of cross sections predicted byMQCT are within 8% of accurate full-quantum results. A useful time-dependentinsight is obtained by monitoring the evolution of state populations along MQCTtrajectories. It is shown that, if before the collision, $ \rm D_2 $ is in itsground state, the excitation of to $ \rm ND_3 $ rotational states proceedsthrough a two-step mechanism in which the kinetic energy of molecule-moleculecollision is first used to excite $ \rm D_2 $ and only then is transferred tothe excited rotational states of to $ \rm ND_3 $. It is found that bothpotential coupling and Coriolis coupling play important roles in $ \rm ND_3 +\rm D_2 $collisions.

physical chemistry chemical physics/pccp. physical chemistry chemical physics

Mixed Quantum/Classical Theory for Rotational Energy Exchange in  Symmetric-Top-Rotor + Linear-Rotor Collisions and a Case Study of $ \rm ND_3  + \rm D_2$ System