Zobrazeno 1 - 10
of 21
pro vyhledávání: '"Keisaku Ishii"'
Autor:
Keisaku Ishii
Publikováno v:
International Journal of Quantum Chemistry. 114:1486-1494
In this article, based on the former accurate and precise ab initio calculation results for potassium nitride (KN) and calcium nitride (CaN), I revisit the possibilities and potentials of KN and CaN as the best candidate for molecular multiple quantu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::87b27eb07e50e5517b8189875bd1fd65
https://doi.org/10.1002/qua.24736
https://doi.org/10.1002/qua.24736
Autor:
Keisaku Ishii, F. Ayala-Mató, Jesús Rubayo-Soneira, Juan Carlos Castro-Palacio, Koichi Yamashita
Publikováno v:
The Journal of Physical Chemistry A. 114:9673-9680
Molecular dynamics simulations of NO-doped Ar solid upon Rydberg photoexcitation of the impurity have been carried out taking into account angular dependent potential energy surfaces (PESs) in the ground and excited states. To go beyond isotropic pot
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0d5b99f5abd6a1d72727a9af025e7f74
https://doi.org/10.1021/jp101181v
https://doi.org/10.1021/jp101181v
Publikováno v:
Theoretical Chemistry Accounts. 120:191-198
An ab initio molecular dynamics simulations have been carried out for the dissociative recombination reaction of the deuterium-substituted hydronium cation, HD2O+ + e −, at the state-averaged multiconfigurational self-consistent field level. In the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9fa479dad31d53d9beae5d6bcc59b505
https://doi.org/10.1007/s00214-007-0314-6
https://doi.org/10.1007/s00214-007-0314-6
Publikováno v:
Chemical Physics Letters. 427:1-4
Potential energy curves for the lowest 3 Σ − , 3 Π, 1 Δ, and 5 Σ − states of NaN have been calculated by the multireference singles and doubles configuration interaction method, including Davidson’s correction for quadruple excitations (MR-
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::edaa0f36bd73accc26bacc0f45e9c432
https://doi.org/10.1016/j.cplett.2006.04.101
https://doi.org/10.1016/j.cplett.2006.04.101
Publikováno v:
Chemical Physics Letters. 418:511-518
The dissociative recombination of H3O+ has been studied by the ab initio direct trajectory simulations at the state-averaged complete active space self-consistent field level to investigate tendency in the branching ratios of the dissociative product
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3915f7226107641c4de9a50e32835bc8
https://doi.org/10.1016/j.cplett.2005.11.034
https://doi.org/10.1016/j.cplett.2005.11.034
Publikováno v:
The Astrophysical Journal. 636:927-931
In order to elucidate the unusually high [HNC]/[HCN] abundance ratio observed in interstellar space, we have carried out wave packet simulations for the dissociative recombination reaction HCNH+ + e- → HNC/HCN + H on the two-dimensional potential e
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8aeaf5e17140b68aa9a0426af2c4dd2b
https://doi.org/10.1086/498343
https://doi.org/10.1086/498343
Autor:
Tetsuya Taketsugu, Keisaku Ishii
Publikováno v:
The Astrophysical Journal. 634:L201-L204
Spectroscopic constants for the lowest 2Π, 4Σ-, 2Σ-, and 4Π states of the CaN radical have been calculated by the multireference singles and doubles configuration interaction method, including Davidson's correction for quadruple excitations [MR-S
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::31570577aeceffed03e95c8c7bb304b4
https://doi.org/10.1086/499099
https://doi.org/10.1086/499099
Publikováno v:
The Astrophysical Journal. 608:323-329
The dissociative recombination reaction of HCNH+ + e- via indirect radiative mechanism on relevant excited state potential energy surfaces has been studied to investigate the branching ratio of the products, HNC/HCN, by using an ab initio direct traj
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::df9a80487479140b4453e75bf22bec32
https://doi.org/10.1086/386539
https://doi.org/10.1086/386539
Publikováno v:
Chemical Physics Letters. 380:213-222
The spin-rovibronic spectrum of the A 2 Π ← X 2 Σ + electronic transition of MgNC has been determined variationally by RVIB3 [Mol. Phys. 98 (2000) 1697], based on the three-dimensional near-equilibrium potential energy surfaces of the 1 2 A ′ ,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::60b755ef3fd55ac8696c886b83a11642
https://doi.org/10.1016/j.cplett.2003.09.014
https://doi.org/10.1016/j.cplett.2003.09.014
Publikováno v:
Chemical Physics Letters. 374:506-512
The potential energy surfaces of CaNC ( X 2 Σ + ) and CaCN ( X 2 Σ + ) have been investigated by the highly correlated ab initio molecular orbital methods. The bending potential for CaNC is shallow, and shows quite anharmonic and anomalous characte
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f709c7caca445ab74d1e60360dfdc6aa
https://doi.org/10.1016/s0009-2614(03)00738-3
https://doi.org/10.1016/s0009-2614(03)00738-3