dc.date.accessioned | 2024-05-03T15:11:27Z | |
dc.date.available | 2024-05-03T15:11:27Z | |
dc.date.created | 2024-04-10T15:47:09Z | |
dc.date.issued | 2024 | |
dc.identifier.citation | Wozniak, Aleksander P. Adamowicz, Ludwik Pedersen, Thomas Bondo Kvaal, Simen . Gaussians for Electronic and Rovibrational Quantum Dynamics. Journal of Physical Chemistry A. 2024 | |
dc.identifier.uri | http://hdl.handle.net/10852/110715 | |
dc.description.abstract | The assumptions underpinning the adiabatic Born-Oppenheimer (BO) approximation are broken for molecules interacting with attosecond laser pulses, which generate complicated coupled electronic-nuclear wave packets that generally will have components of electronic and dissociation continua as well as bound-state contributions. The conceptually most straightforward way to overcome this challenge is to treat the electronic and nuclear degrees of freedom on equal quantum-mechanical footing by not invoking the BO approximation at all. Explicitly correlated Gaussian (ECG) basis functions have proved successful for non-BO calculations of stationary molecular states and energies, reproducing rovibrational absorption spectra with very high accuracy. In this paper, we present a proof-of-principle study of the ability of fully flexible ECGs (FFECGs) to capture the intricate electronic and rovibrational dynamics generated by short, high-intensity laser pulses. By fitting linear combinations of FFECGs to accurate wave function histories obtained on a large real-space grid for a regularized 2D model of the hydrogen atom and for the 2D Morse potential we demonstrate that FFECGs provide a very compact description of laser-driven electronic and rovibrational dynamics. | |
dc.description.abstract | Gaussians for Electronic and Rovibrational Quantum Dynamics | |
dc.language | EN | |
dc.publisher | ACS Publications | |
dc.rights | Attribution 4.0 International | |
dc.rights.uri | https://creativecommons.org/licenses/by/4.0/ | |
dc.title | Gaussians for Electronic and Rovibrational Quantum Dynamics | |
dc.title.alternative | ENEngelskEnglishGaussians for Electronic and Rovibrational Quantum Dynamics | |
dc.type | Journal article | |
dc.creator.author | Wozniak, Aleksander P. | |
dc.creator.author | Adamowicz, Ludwik | |
dc.creator.author | Pedersen, Thomas Bondo | |
dc.creator.author | Kvaal, Simen | |
cristin.unitcode | 185,15,12,59 | |
cristin.unitname | Teoretisk kjemi | |
cristin.ispublished | false | |
cristin.fulltext | postprint | |
cristin.qualitycode | 1 | |
dc.identifier.cristin | 2260722 | |
dc.identifier.bibliographiccitation | info:ofi/fmt:kev:mtx:ctx&ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Journal of Physical Chemistry A&rft.volume=&rft.spage=&rft.date=2024 | |
dc.identifier.jtitle | Journal of Physical Chemistry A | |
dc.identifier.doi | https://doi.org/10.1021/acs.jpca.4c00364 | |
dc.type.document | Tidsskriftartikkel | |
dc.type.peerreviewed | Peer reviewed | |
dc.source.issn | 1089-5639 | |
dc.type.version | PublishedVersion | |
dc.relation.project | NFR/262695 | |
dc.relation.project | NATSCIFOUND/1856702 | |