Zobrazeno 1 - 10
of 12
pro vyhledávání: '"Daniel Hrivňák"'
Autor:
Florent Xavier Gadea, René Kalus, Karel Oleksy, František Karlický, Barbora Paulíková, R. Polák, Daniel Hrivňák, Ivana Paidarová
Publikováno v:
Chemical Physics. 342:64-70
Accurate energy ab initio calculations have been performed for three lowest electronic states of He 3 + using the internally contracted multireference configuration interaction (icMRCI) method and an augmented correlation-consistent basis set of atom
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8faa0a35dcd71dd5da11c0491b9b628a
https://doi.org/10.1016/j.chemphys.2007.09.017
https://doi.org/10.1016/j.chemphys.2007.09.017
Publikováno v:
Chemical Physics. 325:278-290
Constant-energy and constant-temperature Monte Carlo simulations have been performed to get insight into temperature-dependent structural changes taking place in the smallest krypton cluster cations, Kr 3 + and Kr 4 + . It is well known that trimers
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ec4718eec236ed844a71a0daf6f3381f
https://doi.org/10.1016/j.chemphys.2006.01.005
https://doi.org/10.1016/j.chemphys.2006.01.005
Publikováno v:
Chemical Physics. 311:287-297
An extended diatomics-in-molecules model, employed previously in a theoretical study of the geometric and electronic structure of xenon cluster cations, Xe n + [P. Paska et al., Chem. Phys. 286 (2003) 237] is used to model the photoabsorption spectra
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e9a76dcbdfb4a622df2ede6edf471255
https://doi.org/10.1016/j.chemphys.2004.11.007
https://doi.org/10.1016/j.chemphys.2004.11.007
Autor:
René Kalus, Daniel Hrivňák
Publikováno v:
Chemical Physics. 303:279-290
Previously published results of photoabsorption calculations for small krypton cluster cations [Chem. Phys. 298 (2004) 155] are extended to larger cluster sizes. Clusters with up to 20 atoms are considered and several diatomics-in-molecules models wi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4a94b68ebf9baa76c477a27cdb6106ef
https://doi.org/10.1016/j.chemphys.2004.05.033
https://doi.org/10.1016/j.chemphys.2004.05.033
Publikováno v:
Chemical Physics. 298:155-166
Recently calculated potential energy curves for the krypton dimer cation [R. Kalus et al., Chem. Phys. 294 (2003) 141] are augmented by accurate ab initio calculations of transition dipole moments and used in diatomics-in-molecules modelling of Kr n
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ee979b58430f7f19bab8e088ea45a996
https://doi.org/10.1016/j.chemphys.2003.11.010
https://doi.org/10.1016/j.chemphys.2003.11.010
Publikováno v:
Chemical Physics. 294:141-153
Accurate potential energy curves are calculated for the ionic krypton dimer using a coupled cluster approach (RHF-RCCSD-T), relativistic effective core pseudopotential and an extended basis set. The spin–orbit coupling is included through a semi-em
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5e344a5299577e4ea4bbf897bc960f9b
https://doi.org/10.1016/j.chemphys.2003.07.004
https://doi.org/10.1016/j.chemphys.2003.07.004
Publikováno v:
Chemical Physics. 286:237-248
Dissociation energies as well as electronic and geometric structure of singly charged xenon cluster cations, Xe n + ( n =3–35), are calculated using the extended diatomics-in-molecules method (including the spin–orbit coupling and the most import
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::427034fad534dd5f9bfe06b41cbbfcdf
https://doi.org/10.1016/s0301-0104(02)00934-5
https://doi.org/10.1016/s0301-0104(02)00934-5
Autor:
René Kalus, Daniel Hrivňák
Publikováno v:
Chemical Physics. 278:21-29
The extended diatomics-in-molecules method, involving spin–orbit coupling and leading three-body terms, and the most recent ab initio potential energy curves for Xe2+ due to Paidarova and Gadea [Chem. Phys. 274 (2001) 1] are employed to calculate s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e2f99119540faaddc274812ad6ab70a9
https://doi.org/10.1016/s0301-0104(02)00371-3
https://doi.org/10.1016/s0301-0104(02)00371-3
Autor:
Daniel Hrivňák, René Kalus
Publikováno v:
Chemical Physics. 264:319-331
The diatomics-in-molecules method with inclusion of induced dipole–induced dipole non-additivities has been used to study equilibrium geometries and electronic structures of both stable and metastable isomers and transition complexes of small argon
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::86741a5e226268318ca1f5cbe7b0cb86
https://doi.org/10.1016/s0301-0104(00)00363-3
https://doi.org/10.1016/s0301-0104(00)00363-3
Autor:
Daniel Hrivňák, Ivan Janeček, Michal Fárník, René Kalus, Silvie Cintavá, Florent Xavier Gadea
Publikováno v:
Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2009, 131 (11), pp.114306-114315. ⟨10.1063/1.3224855⟩
Journal of Chemical Physics, American Institute of Physics, 2009, 131 (11), pp.114306-114315. ⟨10.1063/1.3224855⟩
International audience; A new theoretical approach is presented for the general treatment of nonadiabatic hybrid dynamics (mixing classical and quantum approach) and applied to the postionization of rare-gas trimers. There was an important disagreeme
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7b0a0699303df9f755901602a86b069a
https://hal.archives-ouvertes.fr/hal-00840951
https://hal.archives-ouvertes.fr/hal-00840951
