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pro vyhledávání: '"Harvey, Alex G."'
We present R-matrix calculations of photoionization of molecular monomers and dimers, focusing on ammonia (NH3) and formic acid (HCOOH), utilizing configuration-interaction models including the Occupation-Restricted Multiple Active Space (ORMAS) appr
Externí odkaz:
http://arxiv.org/abs/2404.01460
UKRmol+ is a new implementation of the UK R-matrix electron-molecule scattering code. Key features of the implementation are the use of quantum chemistry codes such as Molpro to provide target molecular orbitals; the optional use of mixed Gaussian --
Externí odkaz:
http://arxiv.org/abs/1908.03018
Autor:
Mašín, Zdeněk, Harvey, Alex G., Spanner, Michael, Patchkovskii, Serguei, Ivanov, Misha, Smirnova, Olga
We discuss the seminal three-step model and the recollision picture in the context of high harmonic generation in molecules. In particular, we stress the importance of multi-electron correlation during the first and the third of the three steps of th
Externí odkaz:
http://arxiv.org/abs/1803.09700
The photoionization of chiral molecules prepared in a coherent superposition of excited states can give access to the underlying chiral coherent dynamics in a procedure known as photoexcitation induced photoelectron circular dichroism (PXECD). This e
Externí odkaz:
http://arxiv.org/abs/1802.08662
Publikováno v:
In Computer Physics Communications April 2020 249
We present a new extension of the UKRmol electron-molecule scattering code suite, which allows one to compute ab initio photoionization and photorecombination amplitudes for complex molecules, resolved both on the molecular alignment (orientation) an
Externí odkaz:
http://arxiv.org/abs/1402.3853
Transition matrix elements between electronic states where one electron can be in the continuum are required for a wide range of applications of the molecular R-matrix method. These include photoionization, photorecombination and photodetachment; ele
Externí odkaz:
http://arxiv.org/abs/1401.0229
Publikováno v:
Journal of Chemical Physics; 8/14/2018, Vol. 149 Issue 6, p1-N.PAG, 8p
Akademický článek
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Autor:
Richter, Maria, González-Vázquez, Jesás, Mašín, Zdeněk, Brambila, Danilo S., Harvey, Alex G., Morales, Felipe, Martín, Fernando
Publikováno v:
Physical Chemistry Chemical Physics (PCCP); 5/21/2019, Vol. 21 Issue 19, p10038-10051, 14p