Zobrazeno 1 - 8
of 8
pro vyhledávání: '"Kai Giese"'
Autor:
Kai Giese, Oliver Kühn
Publikováno v:
ResearcherID
The hydroperoxyl anion HO2(-) is one of the simplest examples for multidimensional hydrogen-atom transfer. This is reflected in the tunneling splittings, which have been theoretically predicted to be highly selective concerning the excitation of eith
Publikováno v:
Physics Reports. 430:211-276
Hydrogen bonds are of outstanding importance for many processes in Chemistry, Biology, and Physics. From the theoretical perspective the small mass of the proton in a hydrogen bond makes it the primary quantum nucleus and the phenomena one expects to
Publikováno v:
ResearcherID
In this work, we investigate the intramolecular vibrational energy redistribution associated with the hydrogen transfer in a derivative of tropolone, namely 3,7-dichlorotropolone. Our quantum simulation is based on the Cartesian reaction surface Hami
Autor:
Kai Giese, Oliver Kühn
Publikováno v:
Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2005, 123 (5), pp.054315. ⟨10.1063/1.1978869⟩
ResearcherID
Journal of Chemical Physics, American Institute of Physics, 2005, 123 (5), pp.054315. ⟨10.1063/1.1978869⟩
ResearcherID
International audience; In this work we present an all-Cartesian reaction surface approach, where the large amplitude coordinates span the so-called reaction plane, that is, the unique plane defined by the two minima and the saddle-point structure of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2893b2b1a2c202eff2edd2f37fa6df58
https://hal.archives-ouvertes.fr/hal-02021889
https://hal.archives-ouvertes.fr/hal-02021889
Publikováno v:
Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2005, 122 (12), pp.124307. ⟨10.1063/1.1861888⟩
ResearcherID
Journal of Chemical Physics, American Institute of Physics, 2005, 122 (12), pp.124307. ⟨10.1063/1.1861888⟩
ResearcherID
International audience; Based on the Cartesian Reaction Surface framework we construct a four-dimensional potential for the tropolone derivative 3,7-dichlorotropolone, a molecule with an intramolecular O-H...O hydrogen bond. The reduced configuration
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1754b8d59ba7e8ad3c15e137986a862e
https://hal.archives-ouvertes.fr/hal-02021877
https://hal.archives-ouvertes.fr/hal-02021877
Autor:
Kai Giese, Oliver Kühn
Publikováno v:
ResearcherID
We investigate a recently proposed method [J. Chem. Phys. 108, 9206 (1998)] to obtain tunneling splittings from short time cross-correlation matrices that were propagated according to the semiclassical propagator of Herman and Kluk. The energy levels
Publikováno v:
Microscopy and Microanalysis. 9:100-101
Publikováno v:
ResearcherID
We propose an extension of the well-known Makri–Miller model [J. Chem. Phys. 91 (1989) 4026] for the calculation of tunneling splittings of ground and excited states of symmetric double well potentials. Our approach is based on generalized trajecto
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::976501d456adb98a226be7e5f3143fd3
http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=ISI&KeyUT=WOS:000182103200026&KeyUID=WOS:000182103200026
http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=ISI&KeyUT=WOS:000182103200026&KeyUID=WOS:000182103200026