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

Información del proyecto

Rmat3

Identificador del acuerdo de subvención: 701962

DOI

10.3030/701962

Proyecto finalizado el 27 Junio 2018

Fecha de la firma de la CE 4 Abril 2016

Fecha de inicio 1 Julio 2016

Fecha de finalización 30 Junio 2018

Financiado con arreglo a

• EXCELLENT SCIENCE - Marie Skłodowska-Curie Actions

Coste total

€ 195 454,80

Aportación de la UE

€ 195 454,80

Coordinado por

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)

Período documentado: 2016-07-01 hasta 2018-06-30

Resumen del contexto y de los objetivos generales del proyecto

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.

Trabajo realizado desde el comienzo del proyecto hasta el final del período abarcado por el informe y los principales resultados hasta la fecha

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.

Avances que van más allá del estado de la técnica e impacto potencial esperado (incluida la repercusión socioeconómica y las implicaciones sociales más amplias del proyecto hasta la fecha)

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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