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potential energy surfaces for the lowest three doublet states (1
A', 2A', and 1A") of the BrH
systemKurosaki, Yuzuru; Takayanagi, Toshiyuki
Journal of Chemical Physics, 119(15), p.7838 - 7856, 2003/10
Times Cited Count：26 Percentile：63.62(Chemistry, Physical)Adiabatic potential energy surfaces of the lowest three doublet states (1A', 2A', and 1A") for the BrH 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
, 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. Thermal rate constants for the abstraction and exchange reactions and their isotopic variants were calculated with the fitted 1A' 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.
Tomioka, Yuichi*; Iida, Takeshi*; Midorikawa, Masahiko*; Tsukada, Hiroyuki*; Yoshimoto, Kimihiro*; Hijikata, Yasuto*; Yaguchi, Hiroyuki*; Yoshikawa, Masahito; Ishida, Yuki*; Kosugi, Ryoji*; et al.
Materials Science Forum, 389-393, p.1029 - 1032, 2002/00
Times Cited Count：4 Percentile：20.3(Materials Science, Multidisciplinary)no abstracts in English
Tokuda, Shinji; *
JAERI-Data/Code 98-032, 36 Pages, 1998/11
JAERI-Data-Code-98-032.pdf:1.93MB
no abstracts in English
Kishimoto, Yasuaki; Tokuda, Shinji; Sakamoto, Keishi
Physics of Plasmas, 2(4), p.1316 - 1325, 1995/04
Times Cited Count：5 Percentile：28.32(Physics, Fluids & Plasmas)no abstracts in English
Inoue, Takashi; Hanada, Masaya; *; Miyamoto, Kenji; Ohara, Yoshihiro; Okumura, Yoshikazu; Watanabe, Kazuhiro
JAERI-Tech 94-007, 89 Pages, 1994/08
no abstracts in English
; ; ;
Journal of Nuclear Science and Technology, 16(5), p.377 - 379, 1979/00
Times Cited Count：11no abstracts in English
; Seguchi, Tadao; Takehisa, Masaaki; Machi, Sueo
J.Polym.Sci.,Polym.Phys.Ed., 13(11), p.2183 - 2194, 1975/11
no abstracts in English
H(d,n)
He neutron source by total absorption method using water bath; ; ;
Journal of Nuclear Science and Technology, 12(8), p.491 - 501, 1975/08
Times Cited Count：0no abstracts in English
*; *; ;
JAERI-M 6065, 66 Pages, 1975/03
no abstracts in English
