Zobrazeno 1 - 10
of 39
pro vyhledávání: '"Okio Nomura"'
Publikováno v:
Chemical Physics Letters. 242:527-534
The molecular structures of various conformers of the C 3 H − anion were studied using complete active space SCF and QCISD(T) methods. A Huzinaga-Dunning split-valence (or double-zeta) plus polarization (D95v ∗∗ or D95 ∗∗ ) basis set was us
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0273acca1a1a59de4b38e05058024fcf
https://doi.org/10.1016/0009-2614(95)00751-o
https://doi.org/10.1016/0009-2614(95)00751-o
Publikováno v:
The Journal of Chemical Physics. 99:3809-3814
The molecular structure of various stationary points of HC2N has been studied using the quadratic configuration interaction including single and double substitutions with triples contributions (QCISD(T)). A Huzinaga–Dunning double‐zeta plus polar
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e10ea1312d389feb91202e941577c91e
https://doi.org/10.1063/1.466127
https://doi.org/10.1063/1.466127
Publikováno v:
The Journal of Chemical Physics. 93:2530-2536
HBr−2 has D∞h symmetry at both the second‐order (MP2) and third‐order (MP3) Mo/ller–Plesset perturbation levels of theory with the extended basis sets, whereas the Hartree–Fock level of theory predicts that it has C∞v symmetry. A potent
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::75da4b094d54d984e6d6aabaf25871c7
https://doi.org/10.1063/1.458891
https://doi.org/10.1063/1.458891
Autor:
Okio Nomura, Suehiro Iwata
Publikováno v:
Chemical Physics Letters. 66:523-526
Potential energy curves of the ground and lowest excited states of HNO have been calculated using the configuration interaction method. In the ∼ 1 A″ potential curve, a low but broad barrier was found before formation of the chemi-luminescing sta
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b975adf19b75bf45a5cc14cdabccd885
https://doi.org/10.1016/0009-2614(79)80330-9
https://doi.org/10.1016/0009-2614(79)80330-9
Publikováno v:
Bulletin of the Chemical Society of Japan. 53:1034-1038
Methylenecyclohexane and its 2-methyl derivative were hydrogenated competitively in cyclohexane at 30 °C over platinum group metals. The methyl derivative was less reactive than the unsubstituted olefin on all the metal catalysts used. The reactivit
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::189c93f7ae5c9aa7180b25a9c5bbc8a2
https://doi.org/10.1246/bcsj.53.1034
https://doi.org/10.1246/bcsj.53.1034
Autor:
Okio Nomura, Noboru Tanaka
Publikováno v:
The Journal of Chemical Physics. 77:1373-1378
The multiple exchange integrals play a central role in the nonionic valence bond formulation of any number of hydrogen atoms Hn. These integrals are proved to be reduced to two basic types which are expressed in terms of diatomic parameters with the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::82f5f3a2043ff9d8e83831305183b79d
https://doi.org/10.1063/1.443961
https://doi.org/10.1063/1.443961
Publikováno v:
NIPPON KAGAKU KAISHI. :1617-1624
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d494fce779b50302ed017e5d0f4f8d8e
https://doi.org/10.1246/nikkashi.1984.1617
https://doi.org/10.1246/nikkashi.1984.1617
Publikováno v:
Journal of Catalysis. 35:24-33
Cyclohexanone and one of its methyl-substituted derivatives (2-, 3-, or 4-methylcyclohexanone) were hydrogenated competitively in pairs in cyclohexane solvent at 30 °C over group VIII metal catalysts. All of the methyl-substituted ketones were less
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4ab79ba423c14f88b0493c538b93f6c2
https://doi.org/10.1016/0021-9517(74)90179-1
https://doi.org/10.1016/0021-9517(74)90179-1
Publikováno v:
The Journal of Chemical Physics. 91:3539-3548
The geometry of ClHCl− has D∞h symmetry, [Cl–H–Cl]−, as opposed to C∞v symmetry [Cl–H...Cl−], which is predicted to be favored at the Hartree–Fock (HF) level of calculation with a basis set of [11s9p2d1f(Cl)/5s2p1d(H)]. The chemical
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b46a7e8fcfa09447c5cfc8074a77c8e0
https://doi.org/10.1063/1.456885
https://doi.org/10.1063/1.456885
Autor:
Okio Nomura, Shigeru Ikuta
Publikováno v:
Chemical Physics Letters. 154:71-76
The geometry of protonated ethylene glycol and ethylenediamine was determined using the ab initio Hartree-Fock MO method with a 6-31G* basis set, all the geometrical parameters having been optimized. The final energy was computed by the third-order M
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bab246d83dcf503fe8438d1589481052
https://doi.org/10.1016/0009-2614(89)87440-8
https://doi.org/10.1016/0009-2614(89)87440-8