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Rmat3

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

Total Cost €

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EC-Contrib. €

0

Partnership

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 Rmat3 project word cloud

Explore the words cloud of the Rmat3 project. It provides you a very rough idea of what is the project "Rmat3" about.

ultra    scope    allied    elastic    route    rev    scientific    appropriate    phys    collision    variational    inelastic    observation    chemistry    h2o    quiet    regime    hard    though    full    prove    chemical    65    made    explored    extended    annu    matrices    collisions    border    few    incident    rovibrational    occurring    spectroscopically    propagated    h3    distances    progress    deep    channel    function    waves    wavefunctions    rmat3    techniques    larger    photoassociation    tackling    give    physics    construct    transformative    groups    steering    molecules    conjunction    slow    producing    cold    curves    resonance    resonances    revolution    prospects    formalism    wells    charge    501    accurate    triatomic    molecular    photodissociation    code    2014    spectra    energy    codes    reactions    partial    diatomic    methodology    community    atomic    experimental    chem    reactive    quantum    treat    exchange    ultracold    dependent    scattering    518    internuclear    predissociation    triatomics    calculations    limit    completely   

Project "Rmat3" data sheet

The following table provides information about the project.

Coordinator
UNIVERSITY COLLEGE LONDON 

Organization address
address: GOWER STREET
city: LONDON
postcode: WC1E 6BT
website: n.a.

contact info
title: n.a.
name: n.a.
surname: n.a.
function: n.a.
email: n.a.
telephone: n.a.
fax: n.a.

 Coordinator Country United Kingdom [UK]
 Project website https://sites.google.com/view/laurakmckemmish/molecular-science/rmatreact
 Total cost 195˙454 €
 EC max contribution 195˙454 € (100%)
 Programme 1. H2020-EU.1.3.2. (Nurturing excellence by means of cross-border and cross-sector mobility)
 Code Call H2020-MSCA-IF-2015
 Funding Scheme MSCA-IF-EF-ST
 Starting year 2016
 Duration (year-month-day) from 2016-07-01   to  2018-06-30

 Partnership

Take a look of project's partnership.

# participants  country  role  EC contrib. [€] 
1    UNIVERSITY COLLEGE LONDON UK (LONDON) coordinator 195˙454.00

Map

 Project objective

'A 'quiet revolution' is occurring at the 'border between atomic physics and experimental quantum chemistry' (Annu. Rev. Phys. Chem., 2014, 65, 501-518). Techniques for producing cold and ultracold molecules are enabling the study of chemical reactions and scattering at the quantum scattering limit with only a few partial waves contributing to the incident channel leading to the observation and even full control of state-to-state collisions in this regime.

Rmat3 will develop a new formalism and allied codes for tackling problems for triatomic molecules involving low- and ultra-low energy collisions. Though this project focuses on triatomics, the formalism is completely general and could prove transformative in its scope. It is particularly appropriate for slow collisions occurring over deep wells. The many resonance states make such systems hard to treat theoretically but offer the best prospects for novel physics: resonances are being widely used to control diatomic systems and should provide the route to steering ultracold reactions.

Rmat3 will build on the progress made in variational calculations of molecular spectra by using these methods to provide rovibrational wavefunctions for the whole system at short internuclear distances. These wavefunctions will be used to construct collision-energy-dependent R-matrices which can then be propagated to give products as a function of collision energy. The methods will be used to study ultracold collisions in triatomic systems in conjunction with leading European experimental groups, focusing on the H2O and H3 systems for which spectroscopically accurate potential energy curves are already available. The project will focus on elastic and inelastic collisions and reactive scattering.s

The new methodology explored in Rmat3 can be extended in the future to treat larger molecular systems as well as photodissociation and photoassociation, charge exchange and predissociation. The Rmat3 code will be made freely available to the scientific community.'

 Publications

year authors and title journal last update
List of publications.
2016 Jonathan Tennyson, Laura K. McKemmish, Tom Rivlin
Low-temperature chemistry using the R-matrix method
published pages: 31-48, ISSN: 1359-6640, DOI: 10.1039/C6FD00110F
Faraday Discussions 195 2019-06-13

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