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Journal Articles

A Theoretical investigation on the intermolecular potential curve between ruthenium tetroxide and NO$$_{rm X}$$ (X = 1, 2)

Kido, Kentaro

International Journal of Quantum Chemistry, 121(21), p.e26781_1 - e26781_15, 2021/11

https://doi.org/10.1002/qua.26781
 Times Cited Count：1 Percentile：12.26(Chemistry, Physical)

Journal Articles

Chemical reaction kinetics dataset of Cs-I-B-Mo-O-H system for evaluation of fission product chemistry under LWR severe accident conditions

Miyahara, Naoya; Miwa, Shuhei; Horiguchi, Naoki; Sato, Isamu*; Osaka, Masahiko

Journal of Nuclear Science and Technology, 56(2), p.228 - 240, 2019/02

https://doi.org/10.1080/00223131.2018.1544939
 Times Cited Count：9 Percentile：64.25(Nuclear Science & Technology)

In order to improve LWR source term under severe accident conditions, the first version of a fission product (FP) chemistry database named "ECUME" was developed. The ECUME is intended to include major chemical reactions and their effective kinetic constants for representative SA sequences. It is expected that the ECUME can serve as a fundamental basis from which FP chemical models in the SA analysis codes can be elaborated. The implemented chemical reactions in the first version were those for representative gas species in Cs-I-B-Mo-O-H system. The chemical reaction kinetic constants were evaluated from either literature data or calculated values using ab-initio calculations. The sample chemical reaction calculation using the presently constructed dataset showed meaningful kinetics effects at 1000 K. Comparison of the chemical equilibrium compositions by using the dataset with those by chemical equilibrium calculations has shown rather good consistency for the representative Cs-I-B-Mo-O-H species. From these results, it was concluded that the present dataset should be useful to evaluate FP chemistry in Cs-I-B-Mo-O-H system under LWA SA conditions.

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：26 Percentile：62.97(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].

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：72.51(Materials Science, Multidisciplinary)

no abstracts in English

Journal Articles

Structure and stability Li$$_{2}$$CN molecule; An Experimental and ab initio study

Kudo, Hiroshi; Hashimoto, Masashi; Yokoyama, Keiichi; Wu, C. H.*; A.E.Dorigo*; F.M.Bickelhaupt*; P.von-R.Schleyer*

Journal of Chemical Physics, 99(17), p.6477 - 6482, 1995/00

no abstracts in English

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