Zobrazeno 1 - 10
of 156
pro vyhledávání: '"V. Sáez Rábanos"'
Publikováno v:
Digital.CSIC. Repositorio Institucional del CSIC
instname
Phys Chem Chem Phys
instname
Phys Chem Chem Phys
Time-independent, fully converged, quantum dynamical calculations have been performed for the F + HD (v = 0, j = 0) and F + HD (v = 1, j = 0) reactions on an accurate potential energy surface down to collision energies of 0.01 meV. The two isotopic e
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cb442f0a7dcf21ded4cfa0beaa9a8185
https://doi.org/10.1039/c9cp02718a
https://doi.org/10.1039/c9cp02718a
Publikováno v:
Digital.CSIC. Repositorio Institucional del CSIC
instname
instname
11 pags., 6 figs. -- This article is part of the themed collection: Festschrift for Peter Toennies - New Horizons in the Dynamics of Molecules: from Gases to Surfaces
The excitation functions (reaction cross-section as a function of collision en
The excitation functions (reaction cross-section as a function of collision en
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d0a4410ba2993707a9e9fd5813cf4b55
http://hdl.handle.net/10261/261141
http://hdl.handle.net/10261/261141
Publikováno v:
The journal of physical chemistry. A. 123(42)
The dynamics of inelastic collisions between HF and H has been investigated in detail by means of time-independent quantum mechanical calculations on the LWA-78 potential energy surface ( Li , G. ; et al. J. Chem. Phys. 2007 , 127 , 174302 ). Reactio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::967e890b7d193bd603294857954260f5
https://pubmed.ncbi.nlm.nih.gov/31549832
https://pubmed.ncbi.nlm.nih.gov/31549832
Publikováno v:
Scopus-Elsevier
Digital.CSIC. Repositorio Institucional del CSIC
instname
Digital.CSIC. Repositorio Institucional del CSIC
instname
The angular momentum polarization of the products of the reaction F + H2(v = 0, j = 0) → HF(v′) + H is calculated via the QCT methodology at a collision energy of 0.119 eV. The HF rotational angular momentum distribution is found to display both
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d8463e9459fa0cb2727f2644ef1e1f55
https://doi.org/10.1016/s0009-2614(96)01365-6
https://doi.org/10.1016/s0009-2614(96)01365-6
A statistical model based on the quasiclassical trajectory method is presented in this work for atom-diatom insertion reactions. The basic difference between this and the corresponding statistical quantum model (SQM) lies in the fact that trajectorie
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c186dad2f5b38816f6b8c589fbe387e7
https://doi.org/10.1063/1.2723067
https://doi.org/10.1063/1.2723067
Autor:
F. Javier Aoiz, V. Sáez-Rábanos, Ricardo Pérez de Tudela, Yury V. Suleimanov, Pablo G. Jambrina, Jesus F. Castillo, David E. Manolopoulos
The inclusion of Quantum Mechanical (QM) effects such as zero point energy (ZPE) and tunneling in simulations of chemical reactions, especially in the case of light atom transfer, is an important problem in computational chemistry. In this respect, t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::93e719c34dfbade1be842560a65faae2
https://doi.org/10.1039/c2cp44364c
https://doi.org/10.1039/c2cp44364c
Publikováno v:
Digital.CSIC. Repositorio Institucional del CSIC
instname
instname
8 pags., 6 figs.
The dynamics of the D + MuH(v = 1) reaction has been investigated using time-independent quantum mechanical calculations. The total reaction cross sections and rate coefficients have been calculated for the two exit channels of
The dynamics of the D + MuH(v = 1) reaction has been investigated using time-independent quantum mechanical calculations. The total reaction cross sections and rate coefficients have been calculated for the two exit channels of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ac5e2f824d825519300c08b0f305af83
https://europepmc.org/articles/PMC4931899/
https://europepmc.org/articles/PMC4931899/
Autor:
M. P. de Miranda, José M. Alvariño, Jesus Aldegunde, V. Sáez Rábanos, F. J. Aoiz, Brian K. Kendrick
Publikováno v:
Phys. Chem. Chem. Phys.. 8:4881-4896
The effect of reactant polarisation on the dynamics of the title reaction at collision energies up to 1.6 eV is analysed in depth. The analysis takes advantage of two novel theoretical concepts: intrinsic reaction properties and stereodynamical portr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::096869a85adec9882f3e81991d4286d1
https://doi.org/10.1039/b609363a
https://doi.org/10.1039/b609363a
Autor:
James M. Haigh, F. Javier Aoiz, Jesus Aldegunde, Brian K. Kendrick, Marcelo P. de Miranda, V. Sáez-Rábanos
Publikováno v:
The Journal of Physical Chemistry A. 109:6200-6217
This article presents theoretical methods for the description of the directional effect of reactant rotation on the reactivity of atom-diatom systems and suggests an experiment that could be used to test theoretical predictions. The theory can be use
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5a9038191f191f08b3a9902123ca15ae
https://doi.org/10.1021/jp0512208
https://doi.org/10.1021/jp0512208
Autor:
F. J. Aoiz, Teresa de la Villa Martínez, María Luz Hernández, V. Sáez Rábanos, José M. Alvariño
Publikováno v:
The Journal of Chemical Physics. 119:7871-7886
A detailed and comprehensive study of the dynamics has been performed using quasiclassical trajectory calculations on a recent version of the ground 1 1A′ potential energy surface (PES) [M. T. Martinez et al., Phys. Chem. Chem. Phys. 2, 589 (2000)]
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ae057baae06cb6127777814b2daadd2e
https://doi.org/10.1063/1.1607317
https://doi.org/10.1063/1.1607317