H2020Индивидуална стипендия2018–2021

MAGSPEC · Spectra of Molecules in Strong Magnetic Fields

„Хоризонт 2020“ — Действия „Мария Склодовска-Кюри“

Период: 2018-02-15 → 2021-01-22
Финансиране от ЕС: 208 400 €
Участници: 1
Схема: MSCA-IF

Линиите свързват координатора с партньорите.

Накратко на български

Спектрите на молекулите в силни магнитни полета се анализират теоретично, за да се види как се променят електронните им преходи. Това помага за по-точното изчисляване на магнитните свойства на веществата, което е важно за научните изследвания и технологиите.

Този кратък обзор е генериран от изкуствен интелект

Кратко обяснение, генерирано от езиков модел по текста на CORDIS. Оригиналът е по-долу.

Резултати накратко

Spectra of Molecules in Strong Magnetic Fields

Strong magnetic fields cause exotic behaviour in the electrons of a molecule. For experiments, we are technically limited by the strength of the magnetic field we can generate, so we can only explore the domain of very strong fields theoretically. An understanding of strong field effects and development of theoretical machinery capable of handling them also feeds back into our understanding and computational accuracy of weak field behaviour which is vital not only in the scientific community and for technological advances but also in real world applications. This project, in particular, has focussed on magnetic field effects on electronic spectra of molecules where not only peak positions and intensities can be modulated but also non-uniform fields can switch on and off spin-forbidden transitions. We have developed and benchmarked a computational machinery capable of computing molecular electronic spectra in a wide range of magnetic fields. In addition, a very popular group of theoretical methods called Density Functional Theory (DFT) have been benchmarked for exotic magnetic properties which can guide the scientific community on what approximations to adopt when computing magnetic properties with DFT.

Текст от CORDIS, на английски · Данни: CORDIS, © Европейски съюз

Цел на проекта

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.

Оригинален текст от CORDIS (на английски).

Участници

UNIVERSITETET I OSLO · OsloКоординаторНорвегия