Mañana, JUEVES, 24 DE ABRIL, el sistema se apagará debido a tareas habituales de mantenimiento a partir de las 9 de la mañana. Lamentamos las molestias.
Internal energy dependence in x-ray-induced molecular fragmentation: An experimental and theoretical study of thiophene
Entity
UAM. Departamento de QuímicaPublisher
American Physical Society.Date
2015-04-24Citation
10.1103/PhysRevA.91.043417
Physical Review A 91.4 (2015): 043417
ISSN
1094-1622 (online); 1050-2947 (print)DOI
10.1103/PhysRevA.91.043417Funded by
This work was supported by a grant of the Academy of Finland, Finnish Cultural Foundation, MICINN Project No. FIS2010-15127 and ERA-Chemistry Project No. PIM2010EEC-00751, the MINECO Projects No. FIS2013- 42002-R and No. CTQ2013-43698-P, the European COST Action No. CM1204 XLIC, an Advanced Grant of the European Research Council XCHEM No. 290853, the CAM Project NANOFRONTMAG, and the European Grant MCITN CORINFProject
Gobierno de España. FIS2013-42002-R; Gobierno de España. CTQ2013-43698-P; Gobierno de España. FIS2010-15127; Comunidad de Madrid. S2013/MIT-2850/NANOFRONTMAG; info:eu-repo/grantAgreement/EC/FP7/290853Editor's Version
http://dx.doi.org/10.1103/PhysRevA.91.043417Subjects
Charge density; Dissociation; Ionization; Ionization; Molecular dynamics; QuímicaRights
© 2015 American Physical SocietyAbstract
A detailed experimental and theoretical investigation of the dynamics leading to fragmentation of doubly ionized molecular thiophene is presented. Dissociation of double-ionized molecules was induced by S 2p core photoionization and the ionic fragments were detected in coincidence with Auger electrons from the core-hole decay. Rich molecular dynamics was observed in electron-ion-ion coincidence maps exhibiting ring breaks accompanied by hydrogen losses and/or migration. The probabilities of various dissociation channels were seen to be very sensitive to the internal energy of the molecule. Theoretical simulations were performed by using the semiempirical self-consistent charge-density-functional tight-binding method. By running thousands of these simulations, the initial conditions encountered in the experiment were properly taken into account, including the systematic dependencies on the internal (thermal) energy. This systematic approach, not affordable with first-principle methods, provides a good overall description of the complex molecular dynamics observed in the experiment and shows good promise for applicability to larger molecules or clusters, thus opening the door to systematic investigations of complex dynamical processes occurring in radiation damage
Files in this item
Google Scholar:Kukk, Edwin
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Ha, Dangtrinh
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Wang, Y
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Piekarski, Dariusz Grzegorz
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Díaz-Tendero Victoria, Sergio
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Kooser, Kuno
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Itälä, Eero
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Levola, Helena
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Alcamí Pertejo, Manuel
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Rachlew, Elisabeth
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Martín García, Fernando
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