Quasi-classical trajectory study of inelastic collision energy transfer between H2CO and H2 on a full-dimensional potential energy surface

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

“…[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. [27][28][29][30][31] The most widely applied theoretical methods to study CET are the classical trajectory method, often referred to as the quasiclassical trajectory (QCT) method, [32][33][34][35] and the full quantum theory of molecular scattering, known as a coupled-channel (CC) formalism, [36][37][38][39][40][41] in which both the collision process and the internal states of molecules are treated using the timeindependent Schro ¨dinger equation. Despite being physically indispensable and accurate, the numerical effort attributed to the CC-formalism becomes prohibitively expensive for heavier and larger molecules and quenchers, especially at higher collision energies with many rovibrational states involved and a large number of partial waves required for the description of the scattering process.…”