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Journal Articles

Bulk modulus and electron density distribution of high-pressure polymorphs of Fe-Ti-O minerals

Yamanaka, Takamitsu*; Hattori, Takanori

Physics and Chemistry of Minerals, 53(3), p.21_1 - 21_11, 2026/09

https://doi.org/10.1007/s00269-026-01350-2
 Times Cited Count：0 Percentile：0.00(Materials Science, Multidisciplinary)

Bulk modulus and electron density distribution of high-pressure polymorphs of Fe-Ti-O minerals (Fe$$_3$$O$$_4$$ magnetite, Fe$$_2$$TiO$$_4$$ ulv$"{o}$spinel, FeTiO$$_3$$ ilmenite, Fe$$_2$$TiO$$_5$$ pseudobrokite) are investigated by X-ray and neutron diffraction. The vacant sites in the unit cell have much larger volumes than cation sites in the all structures. Cation site partly occupied by Ti atom shows a smaller $$K_0$$ than that of only Fe atom and the compressibility of unit cell increases with increasing Ti content. The compressibility of the vacant sites is close to that of unit cells, but are much smaller than that of the cation site. The structure changes such as high-low electron spin transition, Jahn-Teller effect and $$d-p-pi$$ hybridization in the Fe-O bonds are elucidated by present high-pressure experiments. The $$d-p-pi$$ hybridization in the octahedral cation site was observed by molecular orbital calculation and it brings the deformation of the octahedral cation site, which triggers structure changes in the high-pressure polymorphs.

Journal Articles

Global ${it ab initio}$ potential energy surfaces for the lowest three doublet states (1$$^{2}$$A', 2$$^{2}$$A', and 1$$^{2}$$A") of the BrH$$_{2}$$ system

Kurosaki, Yuzuru; Takayanagi, Toshiyuki

Journal of Chemical Physics, 119(15), p.7838 - 7856, 2003/10

https://doi.org/10.1063/1.1609398
 Times Cited Count：27 Percentile：63.41(Chemistry, Physical)

Adiabatic potential energy surfaces of the lowest three doublet states (1$$^{2}$$A', 2$$^{2}$$A', and 1$$^{2}$$A") for the BrH$$_{2}$$ system have been calculated globally using the MRCI+Q method with the aug-cc-pVTZ basis set. Spin-orbit effects were considered on the basis of Breit-Pauli Hamiltonian. The calculated adiabatic energies were fitted to the analytical functional form of many-body expansion. The barrier heights of the abstraction and exchange reactions on the ground-state PES were calculated to be 1.28 and 11.71 kcal mol$$^{-1}$$, respectively, at the MRCI+Q/aug-cc-pVTZ level of theory. The fits for the three PESs were successful within the accuracy of 0.1 kcal mol$$^{-1}$$. Thermal rate constants for the abstraction and exchange reactions and their isotopic variants were calculated with the fitted 1$$^{2}$$A' PES using the ICVT/LAG method. The calculated rate constants for the abstarction reactions agree fairly well with experiment but those for the exchange reactions were much smaller than experiment, which suggests that the reliable experimental data are still insufficient.

Journal Articles

Potential energy surface for the C$$_{2}$$H$$_{4}$$ + Cl$$_{2}$$ $$rightarrow$$ C$$_{2}$$H$$_{4}$$Cl + Cl reaction; Ab initio molecular orbital study

Kurosaki, Yuzuru

Journal of Molecular Structure; THEOCHEM, 545(1-3), p.225 - 232, 2001/07

The CASSCF and MRCI calculations with the cc-pVTZ basis set have been carried out for the C$$_{2}$$H$$_{4}$$ + Cl$$_{2}$$ $$rightarrow$$ C$$_{2}$$H$$_{4}$$Cl + Cl reaction. It has been revealed that the reaction has a small barrier from the C$$_{2}$$H$$_{4}$$Cl + Cl side at the CASSCF level of theory, but it has no barrier at the MRCI level. Namely, the C$$_{2}$$H$$_{4}$$Cl + Cl $$rightarrow$$ C$$_{2}$$H$$_{4}$$ + Cl$$_{2}$$ reaction was predicted to be a spontaneous reaction. The result of the MRCI calculation strongly supports the prediction of our previous PMP4(SDTQ) calculation [J. Mol. Struct. (Theochem) 503 (2000) 231].

Journal Articles

Ammoniated ammonium ions studied theoretically and experimentally, ab initio calculation and tandem mass spectrometer experiments

Ikezoe, Yasumasa; Suzuki, Kazuya

Journal of the Mass Spectrometry Society of Japan, 48(4), p.254 - 262, 2000/04

https://doi.org/10.5702/massspec.48.254

no abstracts in English

JAEA Reports

Formation and decomposition of ammoniated ammonium ions

Ikezoe, Yasumasa; Suzuki, Kazuya; Nakashima, Mikio; Yokoyama, Atsushi; Shiraishi, Hirotsugu; Ono, Shinichi*

JAERI-Research 98-051, 43 Pages, 1998/09

JAERI-Research-98-051.pdf:1.63MB

no abstracts in English

Journal Articles

Ab initio MO study on hydrogen release from surface of lithium silicate

; Yokoyama, Keiichi; Noda, Kenji

Journal of Nuclear Materials, 258-263, p.571 - 575, 1998/00

https://doi.org/10.1016/S0022-3115(98)00426-7
 Times Cited Count：14 Percentile：71.76(Materials Science, Multidisciplinary)

no abstracts in English

Oral presentation

Fundamental study on wettability of pure metal for water; Theoretical Approach

Saito, Junichi; Kobayashi, Yohei*; Shibutani, Hideo*

no journal, , 

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