Quantum scattering theory for collisional energy transfer

Full-dimensional quantum studies of vibrational energy transfer dynamics between H2O and Ar: theory assessing experiment

“…5 Because of the quantum nature of molecules, the ultimate understanding requires investigations with quantum state resolution of the collision partners. 6 Theoretically, an accurate characterization of quantum scattering dynamics is very challenging, 7 especially when polyatomic molecules are involved. However, such calculations are necessary to understand fundamental principles in energy transfer and to interpret experimental data.…”

Pragmatic Solution for a Fully E,J-Resolved Master Equation

“…In considering the 2DME, an important factor is the form of the E , J -resolved collisional transfer probability distribution function P­( E 1 , J 1 | E 2 , J 2 ) from an initial state ( E 2 , J 2 ) to a final state ( E 1 , J 1 ). Ideally, such data should be obtained from either trajectory calculations ,,,,, or experimental measurements. , However, such information is rare. Because of this lack of data, for practical applications, an empirical function is often assumed for the convenience.…”

Full-Dimensional Quantum Dynamics Studies of Ro-vibrationally Inelastic Scattering of H2O with Ar: A Benchmark Test of the Rigid-Rotor Approximation

“…Since molecules are essentially quantum objects, an accurate characterization of energy-transfer processes needs to be based on quantum mechanics. This is particularly true at cold and ultracold conditions because the collision is extensively controlled by quantum effects. − Quantum scattering is very challenging, − in particular when polyatomic molecules are involved. This is because of the so-called “dimensionality curse” in quantum mechanical calculations, in which the computational cost for solving the Schrödinger equation scales exponentially with the number of degrees of freedom (DOFs) in the system.…”