Mixed Quantum/Classical Approach for Description of Molecular Collisions in Astrophysical Environments.

摘要: An efficient and accurate mixed quantum/classical theory approach for computational treatment of inelastic scattering is extended to describe collision an atom with a general asymmetric-top rotor polyatomic molecule. Quantum mechanics, employed transitions between the internal states molecule, classical description atom, are used in self-consistent manner. Such calculations rotational excitation HCOOCH3 collisions He produce results at energies above 15 cm(-1), although resonances near threshold, below 5 cannot be reproduced. Importantly, method remains computationally affordable high (here up 1000 cm(-1)), which enables larger molecules higher than was possible previously standard full-quantum approach. Theoretical prediction cross sections number complex organic observed space becomes feasible using this new tool.