Zobrazeno 1 - 7
of 7
pro vyhledávání: '"Antoine Aerts"'
Publikováno v:
The Journal of chemical physics. 157(1)
The intramolecular vibrational relaxation dynamics of formic acid and its deuterated isotopologues is simulated on the full-dimensional potential energy surface of Richter and Carbonniere [F. Richter and P. Carbonniere, J. Chem. Phys., 148, 064303 (2
Publikováno v:
Proceedings of the 2022 International Symposium on Molecular Spectroscopy.
Autor:
Antoine Aerts, Pascal Kockaert, Simon-Pierre Gorza, Alex Brown, Jean Vander Auwera, Nathalie Vaeck
Publikováno v:
The Journal of chemical physics. 156(8)
We propose a methodology to tackle the laser control of a non-stationary dark ro-vibrational state of acetylene (C2H2), given realistic experimental limitations in the 7.7 μm (1300 cm−1) region. Simulations are performed using the Lindblad master
Publikováno v:
The Journal of Chemical Physics, 154 (14
Within the framework of the Lindblad master equation, we propose a general methodology to describe the effects of the environment on a system in the dilute gas phase. The phenomenological parameters characterizing the transitions between rovibrationa
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d6e4ff986ec48865ed5e088734cfc971
http://hdl.handle.net/2013/ULB-DIPOT:oai:dipot.ulb.ac.be:2013/321682
http://hdl.handle.net/2013/ULB-DIPOT:oai:dipot.ulb.ac.be:2013/321682
Publikováno v:
The Journal of Chemical Physics. 156:164106
A semi-automatic sampling and fitting procedure for generating sum-of-product (Born–Oppenheimer) potential energy surfaces based on a high-dimensional model representation is presented. The adaptive sampling procedure and subsequent fitting rely on
Publikováno v:
Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2020, 152 (2), pp.024305. ⟨10.1063/1.5135571⟩
The Journal of Chemical Physics, 152 (2
Journal of Chemical Physics, American Institute of Physics, 2020, 152 (2), pp.024305. ⟨10.1063/1.5135571⟩
The Journal of Chemical Physics, 152 (2
International audience; The vibrational eigenenergies of the deuterated forms of formic acid (DCOOD, HCOOD, and DCOOH) have been computed using the block-improved relaxation method, as implemented in the Heidelberg multiconfiguration time-dependent H
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::20adac747f4558524aedfd4c893c47e2
https://hal.archives-ouvertes.fr/hal-02464246/document
https://hal.archives-ouvertes.fr/hal-02464246/document
Autor:
Antoine Aerts, Alex Brown
Publikováno v:
The Journal of Chemical Physics, 150 (22
The nuclear quadrupole moment of aluminum (27Al) has been re-evaluated by determining the electric field gradients at this nucleus for AlF and AlCl using the coupled cluster method with single, double, and perturbative triple excitations [CCSD(T)]/au
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b9c2631167d33be05c098c09c42e5d65
http://hdl.handle.net/2013/ULB-DIPOT:oai:dipot.ulb.ac.be:2013/299467
http://hdl.handle.net/2013/ULB-DIPOT:oai:dipot.ulb.ac.be:2013/299467