Theoretical study of cold and ultracold collisions in triatomic systems using inner-region nuclear motion wavefunctions and outer-region R-matrix propagation

Informazioni relative al progetto

Rmat3

ID dell’accordo di sovvenzione: 701962

DOI

10.3030/701962

Progetto concluso il 27 Giugno 2018

Data della firma CE 4 Aprile 2016

Data di avvio 1 Luglio 2016

Data di completamento 30 Giugno 2018

Finanziato da

• EXCELLENT SCIENCE - Marie Skłodowska-Curie Actions

Costo totale

€ 195 454,80

Contributo UE

€ 195 454,80

Coordinato da

UNIVERSITY COLLEGE LONDON
United Kingdom

Periodic Reporting for period 1 - Rmat3 (Theoretical study of cold and ultracold collisions in triatomic systems using inner-region nuclear motion wavefunctions and outer-region R-matrix propagation)

Periodo di rendicontazione: 2016-07-01 al 2018-06-30

Sintesi del contesto e degli obiettivi generali del progetto

The problem being addressed in this proposal is the lack of computational tools available to model the collisions of ultracold atoms and diatomics which strongly interact. These collisions are intrinsically quantum mechanical; slight changes in the speed of the collision can cause radically different results. This research is extremely timely as it ties in with current research within the experimental physics community. The overall objective of this project is to combine progress in computationally modelling spectroscopy of triatomic systems with approaches to model electrons colliding with molecular systems. Substantial progress has been made towards developing this new computational methodology, including addressing various unexpected theoretical challenges.

Lavoro eseguito dall’inizio del progetto fino alla fine del periodo coperto dalla relazione e principali risultati finora ottenuti

The theoretical underpinnings of the proposed algorithm design were developed extensively, with complete implementations in the diatomic case and initial implementation in the more complex triatomic case. The treatment of a finite region Schrodinger equation proved much more difficult than anticipated; in particular, the boundary conditions required was unexpected, but yielded great insight into the heavily utilised R-matrix technique. We found a solid choice of basis set for this problem, implemented it within the DVR3D program and achieved promising results for model systems and HOCl. Two publications have so far resulted, with additional publications in preparation. Further, this work was presented at international conferences.

Progressi oltre lo stato dell’arte e potenziale impatto previsto (incluso l’impatto socioeconomico e le implicazioni sociali più ampie del progetto fino ad ora)

This project provides a novel computational approach to the field of ultracold molecular physics, which will enable scientists to elucidate the unusual reactions that occur in this quantum dominated regime.

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