Zobrazeno 1 - 10
of 20
pro vyhledávání: '"You Osanai"'
Autor:
Takeshi Noro, Jozef, Masahiro Sekiya, Jozef, You Osanai, Jozef, Eisaku Miyoshi, Toshikatsu Koga
Publikováno v:
Journal of Chemical Physics; 9/8/2003, Vol. 119 Issue 10, p5142, 7p, 7 Charts
Publikováno v:
Chemical Physics Letters. 510:261-266
4f-in-core large-core model core potentials (LC-MCP), in which the effects of open shell 4f electrons as well as those of other electrons up to 4d were replaced with MCPs, were developed for the lanthanide trivalent ions. In order to achieve desired
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ef0d48d48dec84a75f30d60ef635aefe
https://doi.org/10.1016/j.cplett.2011.05.028
https://doi.org/10.1016/j.cplett.2011.05.028
Autor:
Kaori Ueno-Noto, Eisaku Miyoshi, Takayuki Fujiwara, Takeshi Noro, You Osanai, Hirotoshi Mori, Mariusz Klobukowski
Publikováno v:
Chemical Physics Letters. 476:317-322
We have developed new relativistic model core potentials (MCPs) for the first-row transition-metal atoms from Sc to Zn, in which 3s and 3p electrons are treated explicitly together with the 3d and 4s electrons. By adding suitable correlating function
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0d7955ff449865f347b409bfdd5635d7
https://doi.org/10.1016/j.cplett.2009.06.019
https://doi.org/10.1016/j.cplett.2009.06.019
Autor:
Hirotoshi Mori, Eiko Soejima, Eisaku Miyoshi, Mariusz Klobukowski, You Osanai, Ma San Mon, Takeshi Noro
Publikováno v:
Chemical Physics Letters. 463:230-234
We have produced new relativistic model core potentials (spdsMCPs) for the second-row transition-metal atoms from Y to Cd treating explicitly 4s and 4p electrons in addition to 4d and 5s electrons in the same manner as for the first-row transition-me
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::43606f26a790e006865b2e8cb3ea40d3
https://doi.org/10.1016/j.cplett.2008.07.091
https://doi.org/10.1016/j.cplett.2008.07.091
Autor:
You Osanai, Ma San Mon, Takeshi Noro, Hirotoshi Mori, Hisaki Nakashima, Mariusz Klobukowski, Eisaku Miyoshi
Publikováno v:
Chemical Physics Letters. 452:210-214
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::340f6487e0205aa077baef28af8a3f57
https://doi.org/10.1016/j.cplett.2007.12.019
https://doi.org/10.1016/j.cplett.2007.12.019
Publikováno v:
Journal of Computational Chemistry. 28:2511-2516
For 14 actinide atoms from 90Th to 103Lr, contracted Gaussian-type function sets are developed for the description of correlations of the 5f, 6d, and 7s electrons. Basis sets for the 6d orbitals are also prepared, since the orbitals are important in
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8e1044dcc5367bcca26e018f64433035
https://doi.org/10.1002/jcc.20537
https://doi.org/10.1002/jcc.20537
Publikováno v:
The Journal of Chemical Physics. 120:6408-6413
Contracted Gaussian-type function sets to describe valence correlation are developed for the sixth-period d-block atoms Lu through Hg. A segmented contraction scheme is employed for their compactness and efficiency. Contraction coefficients and expon
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6be4a838b1ee4e81e63ea2b3bd4d71d8
https://doi.org/10.1063/1.1665395
https://doi.org/10.1063/1.1665395
Publikováno v:
The Journal of Chemical Physics. 119:5142-5148
Contracted Gaussian-type function sets are developed for correlating functions of the ten main group elements from Cs to Ra. A segmented contraction scheme is used for its compactness and efficiency. Contraction coefficients and exponents are determi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6896a3ff1f6224329e6051a88b5015d0
https://doi.org/10.1063/1.1597651
https://doi.org/10.1063/1.1597651
Publikováno v:
Molecular Physics. 101:65-71
Contracted Gaussian-type function sets are developed for the valence 5s and 4d orbitals and for correlating functions of the second transition-metal atoms Y through Cd. A segmented contraction scheme is used for its compactness and efficiency. Contra
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::90ce325acaf4dca9c67979464b7c249e
https://doi.org/10.1080/00268970210162763
https://doi.org/10.1080/00268970210162763
Publikováno v:
The Journal of Chemical Physics. 117:9623-9629
Generally contracted Gaussian-type function sets were developed for relativistic correlating functions of the Ga–Kr, In–Xe, and Tl–Rn atoms using an atomic natural orbital (ANO) approach. The ANOs were constructed based on configuration interac
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::51e716a024901e63ee58c18bf167b672
https://doi.org/10.1063/1.1517992
https://doi.org/10.1063/1.1517992