Molecular Quantum dynamics

Project funded by Swedish Research Council (Project grant), grant 2009-03579_VR. Participating organisations named by the source: Stockholm University. Funded amount: SEK 1,950,000, 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: Using different types of reactions, the complex quantum behaviour of the molecular dynamics taking place on highly electronic states can be explored. We carry out theoretical calculations on reactions such as dissociative recombination with molecular ions, mutual neutralization in collisions of oppositely charged ions, or exciting the system using an ultra-short laser pulse. The reactions are complex since the different types of motions, such as the electronic and nuclear vibrational motions of the system cannot be separated. The so-called Born-Oppenheimer approximation breaks down and couplings between the electronic states have to be included in the description of the dynamics. For polyatomic systems, conical intersections may occur that really drives the dynamics. The calculations consists both of advanced structure calculations combined with electronic scattering calculations, followed by a diabatization procedure to obtain relevant potential energy surfaces, couplings and widths. The nuclear dynamics is then studied using either time-dependent of time-independent methods. Small molecular systems are studied, where the quantum behaviour of the dynamics can be seen. Resonances, interferences, revivals and collapses are quantum phenomena that are investigated.

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 "Molecular Quantum Dynamics" was funded by the Swedish Research Council with a grant of SEK 1,950,000, running from January 1, 2010, to December 31, 2012, involving Stockholm University. It explores complex quantum behavior in molecular dynamics through various reactions. Suggested technology pillar: simulation. Generated by AI from the public source text; it may contain errors and the original source is authoritative.