Zobrazeno 1 - 9
of 9
pro vyhledávání: '"F. George D. Xavier"'
Publikováno v:
The Journal of Physical Chemistry A. 123:1613-1621
An analytical potential energy function for the title ion based on the combined hyperbolic inverse power representation (CHIPR) method and its characteristics are discussed at length in the present work. The curves of two diatomic ions, O2+ and OH+,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::98d92b665c63e6664925e809c2ad6231
https://doi.org/10.1021/acs.jpca.8b12005
https://doi.org/10.1021/acs.jpca.8b12005
Autor:
F. George D. Xavier, António J. C. Varandas, José M. García de la Vega, Marco Martínez González, Luis A. Montero-Cabrera, Jing Li
Publikováno v:
The journal of physical chemistry. A. 124(1)
Following a previous work, we have assessed the feasibility of MP2/CBS(d, t) as an alternative to state-of-the-art density functionals. The effect of using augmented basis sets is here tested on the 76 barrier heights and 10 isomerization reactions p
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4cdb734a15b6fcecc703e230426383b3
https://pubmed.ncbi.nlm.nih.gov/31815472
https://pubmed.ncbi.nlm.nih.gov/31815472
Publikováno v:
Chemical Physics Letters. 691:421-430
A potential energy surface is reported at the complete basis set limit for the ground electronic state of HO 2 + via a four dimensional interpolation in relaxed hyperspherical coordinates. The dissociated products OH + and O 2 + have also been studie
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::49184e0099e052e4c92556a5fc0c6347
https://doi.org/10.1016/j.cplett.2017.11.050
https://doi.org/10.1016/j.cplett.2017.11.050
Publikováno v:
The journal of physical chemistry. A. 123(8)
An analytical potential energy function for the title ion based on the combined hyperbolic inverse power representation (CHIPR) method and its characteristics are discussed at length in the present work. The curves of two diatomic ions, O
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::abd2d792e0159d0579710e1fe521e443
https://pubmed.ncbi.nlm.nih.gov/30707025
https://pubmed.ncbi.nlm.nih.gov/30707025
Autor:
A. J. C. Varandas, F. George D. Xavier
Publikováno v:
Molecular Physics. 119:e1904157
An adiabatic model potential for the two lowest states of the HO2+ ion with 3A′′ symmetry has been constructed by employing the combined hyperbolic inverse power representation (CHIPR) method. Thre...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2f2aa181732a2402ea85b300aaffcf77
https://doi.org/10.1080/00268976.2021.1904157
https://doi.org/10.1080/00268976.2021.1904157
Publikováno v:
Physical Chemistry Chemical Physics. 17:16023-16032
A detailed ab initio characterization of the structural, energetic and spectroscopic properties of the novel O4H(+) species is presented. The equilibrium structures and relative energies of all multiplet states have been determined systematically by
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::82b403a083d1558272d890d07b3cfa35
https://doi.org/10.1039/c5cp01822f
https://doi.org/10.1039/c5cp01822f
Autor:
Sanjeev Kumar, F. George D. Xavier
Publikováno v:
Physical Review A. 83
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5176c12691b3bb7d20c96c5423e1e5bb
https://doi.org/10.1103/physreva.83.042709
https://doi.org/10.1103/physreva.83.042709
Autor:
Sanjay Kumar, F. George D. Xavier
Publikováno v:
IndraStra Global.
Ab initio global adiabatic and quasidiabatic potential energy surfaces of lowest four electronic (1-4 A3 ?) states of the H+ + O2 system have been computed in the Jacobi coordinates (R,r,?) using Dunning's cc-pVTZ basis set at the internally contract
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f24c6af00a63fa6c447681663cbc361e
Autor:
F. George D. Xavier
Publikováno v:
Journal of Physical Chemistry A; Sep2010, Vol. 114 Issue 38, p10357-10366, 10p