Spectra of Molecules in Strong Magnetic Fields

Información del proyecto

MAGSPEC

Identificador del acuerdo de subvención: 745336

DOI

10.3030/745336

Proyecto finalizado el 1 Julio 2020

Fecha de la firma de la CE 8 Noviembre 2017

Fecha de inicio 15 Febrero 2018

Fecha de finalización 22 Enero 2021

Financiado con arreglo a

• EXCELLENT SCIENCE - Marie Skłodowska-Curie Actions

Coste total

€ 208 400,40

Aportación de la UE

€ 208 400,40

Coordinado por

UNIVERSITETET I OSLO
Norway

Objetivo

Electronic spectroscopy is one among several types of spectroscopy employed to study molecules in stellar objects. Strong magnetic fields, as in white-dwarfs and neutron stars, can severely distort these spectra. To accurately interpret the data, we must understand the forces shaping the spectra in situations so far removed from terrestrial conditions. Such strong fields also imply a breakdown of the perturbative mechanism commonly used for studying magnetic phenomena in the pertinent regimes on earth. We shall focus on the intermediate regime of field strengths (~10^5 T), where, neither the magnetic field nor the inter-particle interaction can be treated as a perturbation leading to novel physics and chemistry, that remains little explored for molecules. This project seeks to develop the methodology to compute excitation energies and potential energy surfaces in the presence of strong uniform and non-uniform magnetic fields, included non-perturbatively, at varying levels of theoretical complexity (Hartree-Fock, Density Functional Theory, Random Phase Approximation, SRCC and MRCC) and study the distortion of these spectra across a range of magnetic field strengths. We shall focus on analysing the source of these distortions at the microscopic level, ie. which of orbital effects, spin effects, correlation effects and relativistic effects play the determining role. This project is multidisciplinary using principles of quantum chemistry in tackling astrochemical problems. The study is fundamental and is expected to reveal interesting results relevant even for the weaker fields on earth. The benchmarking of the standard DFT exchange-correlation functionals against CC in the regime of strong magnetic fields will have a long-term impact as most existing DFT approximations have been formulated within DFT or collinear spin DFT (SDFT); practical DFT functionals to describe molecules in magnetic fields (e.g. at the CDFT or non-collinear SDFT level) are much less developed.

Ámbito científico (EuroSciVoc)

• ciencias naturales › ciencias físicas › astronomía › astronomía estelar › estrella de neutrones
• ciencias naturales › ciencias químicas › química física › química cuántica
• ciencias naturales › ciencias físicas › óptica › espectroscopia

Palabras clave

• molecules in magnetic fields
• electronic excitation
• electron correlation
• response properties

Programa(s)

• H2020-EU.1.3. - EXCELLENT SCIENCE - Marie Skłodowska-Curie Actions PROGRAMA PRINCIPAL
  
• H2020-EU.1.3.2. - Nurturing excellence by means of cross-border and cross-sector mobility
  

Tema(s)

• MSCA-IF-2016 - Individual Fellowships
  

Régimen de financiación

MSCA-IF - Marie Skłodowska-Curie Individual Fellowships (IF)

Convocatoria de propuestas

H2020-MSCA-IF-2016

Coordinador

UNIVERSITETET I OSLO

• Aportación neta de la UEn: € 208 400,40
• Dirección: PROBLEMVEIEN 5-7 ; 0313 Oslo ; Noruega
• Región: Norge › Oslo og Viken › Oslo
• Tipo de actividad: Higher or Secondary Education Establishments
• Coste total: € 208 400,40