Chemical Quantum Reaction Dynamics

Project funded by Swedish Research Council (Project grant), grant 2012-03895_VR. Participating organisations named by the source: University of Gothenburg. Funded amount: SEK 3,200,000, as stated by the source. Runs 2013-01-01 to 2016-12-31. Keywords: Naturvetenskap, Natural Sciences, Fysik, Physical Sciences, Atom- och molekylfysik och optik, Atom and Molecular Physics and Optics. Source: OpenAIRE Graph, from the funder's project data (collected by OpenAIRE on 2025-12-04); national funding data, not CORDIS. Abstract given by the source: The project concerns quantum dynamical investigations of chemical reactions and processes. Applications will primarily focus on the chemistry of interstellar space and atmospheric chemistry. There are large uncertainties in rates of radiative association reactions which are important in interstellar space. We will focus on developing and implementing methodology for treating radiative association. We will model hydrogen diffusion on crystalline and amorphous ices and also investigate the photochemistry of interstellar ices. Isotope effects in reactions can help elucidate the budget of trace gases in the atmosphere. First priority will be to study the rate of the Cl + CH4 --> HCl + CH3 reaction for the three carbon isotopes 12C, 13C and 14C. There is also the aim to develop a method to treat large chemical reactions with quantum effects accounted for in a reasonably accurate albeit not exact way. The ?classical Wigner? method can be used as a starting point for this. We have improved this method to approximately account for dynamical quantum effects without increasing the computational time. The new method has been tested on simple model problem. The aim is to treat realistic chemical reactions. Included here is the aim to extend to many dimensions a new way of obtaining the initial Wigner distribution of the thermal flux operator that is needed in the classical Wigner approach.

Original source.

Source: OpenAIRE Graph: projects of national funders, OpenAIRE, from the project data of Swedish Research Council. Retrieved 2026-10-28. Licence: Creative Commons Attribution 4.0 (OpenAIRE Graph). Selected metadata, adapted presentation; the publisher's record is authoritative. No endorsement by the source is implied. Licence: Creative Commons Attribution 4.0 (CC BY 4.0).

AI-assisted summary: The project "Chemical Quantum Reaction Dynamics" is funded by the Swedish Research Council with a grant of SEK 3,200,000, running from January 1, 2013, to December 31, 2016. It focuses on quantum investigations of chemical reactions, particularly in interstellar and atmospheric chemistry. Suggested technology pillar: simulation. Generated by AI from the public source text; it may contain errors and the original source is authoritative.