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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

 Times Cited Count:26 Percentile:64.88(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

 Times Cited Count:14 Percentile:73.86(Materials Science, Multidisciplinary)

no abstracts in English

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