Zobrazeno 1 - 10
of 28
pro vyhledávání: '"Viliam Klimo"'
Publikováno v:
Chemical Physics. 173:367-375
Classical trajectory calculations for the title reaction were carried out on the new extended LEPS potential energy surface. To compare the thermalized rate constants k(T) with the results of direct experimental measurements, reaction cross sections
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::83e1c3900ab70c3f40ed632a1fd83cf9
https://doi.org/10.1016/0301-0104(93)80152-y
https://doi.org/10.1016/0301-0104(93)80152-y
Publikováno v:
Makromolekulare Chemie. Macromolecular Symposia. 65:255-260
A Monte Carlo method has been used for studying the effect of the motion of some submolecular structures on the migration of radical centres and on the free-radical decay and its dependence on density. Motions of crank, crankshaft, kink, and double k
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a2d5da0a2245280d6073398517c747e0
https://doi.org/10.1002/masy.19930650128
https://doi.org/10.1002/masy.19930650128
Publikováno v:
Collection of Czechoslovak Chemical Communications. 58:234-243
The reaction O + OH → O2 + H in conditions of combustion of hydrocarbons and polymers was modelled by using the method of quasiclassical trajectories. The potential energy surface was determined by the multiconfiguration interaction method and fitt
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::87fcecee9ac0216372e2a78bacacc3b9
https://doi.org/10.1135/cccc19930234
https://doi.org/10.1135/cccc19930234
Publikováno v:
Chemical Physics. 159:141-147
Quasiclassical trajectories were calculated for the lowest triplet potential energy surface of the title reaction at different rotational states of the HD molecule and at two values of the relative translational energy of reactants. The opacity funct
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3efaf8d219b8d921c8ee555a7cf1d044
https://doi.org/10.1016/0301-0104(92)80066-5
https://doi.org/10.1016/0301-0104(92)80066-5
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 227:241-247
The influence of the rotational excitation of reactants on the dynamics of the reaction H + DBr→HD + Br has been studied on the London-Eyring-Polanyi-Sato (LEPS) surface with a barrier of 0.19 kcal mol−1 at various values of the vibrational energ
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ac1584300d9a902a570e214312a4885e
https://doi.org/10.1016/0166-1280(91)85287-h
https://doi.org/10.1016/0166-1280(91)85287-h
Publikováno v:
International Journal of Quantum Chemistry. 38:321-327
The method of quasi-classical trajectories on an LEPS hypersurface was used for studying the influence of the exchange of one or both of the hydrogen atoms for deuterium in the reaction H 1 +H 2 Br. As expected, the reaction cross sections of the exc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::73fa203a8d2e22f798874d949bacf918
https://doi.org/10.1002/qua.560380227
https://doi.org/10.1002/qua.560380227
Publikováno v:
Polymer. 33:3908-3910
A method for the simulation of cooperative motion in amorphous polymers has been proposed. The influence of this motion on the free-radical decay in solid polymers is studied. The cooperative motion is shown to extend beyond the local regions and lea
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ca7e28d2264ec1083defd7f4e2bcde4a
https://doi.org/10.1016/0032-3861(92)90381-6
https://doi.org/10.1016/0032-3861(92)90381-6
Publikováno v:
J. Chem. Soc., Faraday Trans. 2. 75:1307-1312
The UHF, PUHF, EHF and CCI methods have been used for calculating the isotropic and anisotropic hyperfine splitting constants and electronic energy of the BeH radical employing 6 different basis sets. In all cases, except for anisotropic h.f.s. const
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1bd3a5b5b5ba06fa1d74618739aa075c
https://doi.org/10.1039/f29797501307
https://doi.org/10.1039/f29797501307
Publikováno v:
Chemical Physics. 104:207-211
Important parts of the lowest triplet potential energy surface of the BH + 2 molecular system are studied at the ab initio level. Obtained topological parameters of this surface and regions of its crossing with excited surfaces are compared with resu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7ba68100930637aeabfe34c6de9e8a6a
https://doi.org/10.1016/0301-0104(86)80167-7
https://doi.org/10.1016/0301-0104(86)80167-7
Publikováno v:
Collection of Czechoslovak Chemical Communications. 49:1440-1447
The rate constants of two alternative reactions, i.e CH4 + O2 → CH2 + H2O2 and CH4 + O2 → CH3 + HOO have been studied by the ab initio and MINDO/3 methods. A preliminary appreciation of the used methods has been done with a selected set of carben
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5fa5e013bcba3800d754031e5ccbb023
https://doi.org/10.1135/cccc19841440
https://doi.org/10.1135/cccc19841440