A quasiclassical trajectory study of H2 + H2 energy transfer: a survey of applicability of detailed balance

Abstract

State-to-state cross sections and a survey of detailed balance for transitions among the vibrational and rotational (v, j) states of H 2 1 g + below 37 mE h as the result of collisions in the H 2 + H 2 system were determined by using the quasiclassical trajectory (QCT) method. Study of this system is necessary for an improved understanding of the kinetics in the interstellar medium to model processes occurring in the molecular clouds. sections were examined for agreement with microscopic reversibility. In the majority of cases the agreement was poor. Consequently the conclusion is that QCT is not a viable method for the evaluation of state-to-state rate coefficients in the H 2 + H 2 system.ii

Hydrogen Abstraction/Addition Reactions in Soot Surface Growth

“…Besides TST and MD methods, quasi-classical trajectory (QCT) is an alternative method using classical mechanics to describe the collision between a target molecule and a collision partner [16], which is widely applied to extract the rate constants of bimolecular reactions in the gas phase [17][18][19]. Compared to TST method, QCT method examines the detailed characteristics of collision and energy transfer with a higher computing cost.…”

Hydrogen Abstraction/Addition Reactions in Soot Surface Growth

“…Besides TST and MD methods, quasi-classical trajectory (QCT) is an alternative method using classical mechanics to describe the collision between a target molecule and a collision partner [16], which is widely applied to extract the rate constants of bimolecular reactions in the gas phase [17][18][19]. Compared to TST method, QCT method examines the detailed characteristics of collision and energy transfer with a higher computing cost.…”