Quantum Reaction Dynamics

Project funded by Swedish Research Council (Project grant), grant 2009-04770_VR. Participating organisations named by the source: University of Gothenburg. Funded amount: SEK 1,820,000, as stated by the source. Runs 2010-01-01 to 2012-12-31. Keywords: Oklassificerat, Unclassified. Source: OpenAIRE Graph, from the funder's project data (collected by OpenAIRE on 2025-12-06); national funding data, not CORDIS. Abstract given by the source: The project concerns quantum dynamical investigations of chemical reactions. Applications will primarily focus on the chemistry of interstellar space and atmospheric chemistry. Interstellar reactions often involve hydrogen atoms and the temperatures are generally low. It is a challenge to treat such reactions where tunneling often is the dominating mechanism. We plan to employ a quantized transition state theory that has just been developed to allow gas phase chemical reactions involving polyatomic molecules to be studied with account taken of tunneling. In modeling the huge network of chemical reactions occurring in interstellar space, large uncertainties in the results can be traced to certain reactions. Some radiative association reactions have been indicated as culprits and we will focus on developing and implementing methodology to study these. Isotope effects in photodissociation of small molecules will be studied, which can help elucidate the budget of trace gases in the atmosphere. First priorities are a wavepacket study of the absorption spectra of HCl/DCl on coupled excited potential energy surfaces as well as of some isotopes of the NO2 molecule. The ?classical Wigner? method can be used to calculate reaction rates. We are improving 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 real chemical reactions.

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 "Quantum Reaction Dynamics" project, funded by the Swedish Research Council with SEK 1,820,000, ran from January 1, 2010, to December 31, 2012, focusing on quantum dynamics of chemical reactions 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.