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Journal Articles

A Quasiclassical trajectory calculation to compute the reaction cross section and thermal rate constant for the cesium exchange reaction $$^{133}$$CsI + $$^{135}$$Cs $$rightarrow$$ $$^{133}$$Cs + I$$^{135}$$Cs

Kobayashi, Takanori*; Matsuoka, Leo*; Yokoyama, Keiichi

Computational and Theoretical Chemistry, 1150, p.40 - 48, 2019/02

https://doi.org/10.1016/j.comptc.2019.01.008
 Times Cited Count：1 Percentile：1.99(Chemistry, Physical)

One of important research targets in the development of cesium isotope separation system is design of recovery process of cesium atom. Relevant to this research target, the reaction cross section and reaction rate constant of a cesium exchange reaction through collision of the cesium iodide molecules with cesium atoms are calculated by a quasi-classical trajectory calculation based on a potential energy surface obtained by quantum chemistry calculations. Consequently, the rate constant is calculated to be 3.6 $$times$$ 10$$^{-10}$$ cm$$^{3}$$molecule$$^{-1}$$s$$^{-1}$$, as large as collision rate in the present condition. In addition, slightly positive temperature dependence is observed in the rate constant. This behavior is explained with the long-range attractive force and effect of subsequent dissociation process.

Journal Articles

A Quasi-classical trajectory calculation for the cesium exchange reaction of $$^{133}$$CsI (v = 0, j = 0) + $$^{135}$$Cs $$rightarrow$$ $$^{133}$$Cs + I$$^{135}$$Cs

Kobayashi, Takanori*; Matsuoka, Leo*; Yokoyama, Keiichi

Nihon Enerugi Gakkai-Shi, 96(10), p.441 - 444, 2017/10

https://doi.org/10.3775/jie.96.441

To investigate the reaction cross section of the cesium exchange reaction of $$^{133}$$CsI (v = 0, j = 0) + $$^{135}$$Cs $$rightarrow$$ $$^{133}$$Cs + I$$^{135}$$Cs, we performed quasi-classical trajectory calculations on the potential energy surface calculated by the ab initio molecular orbital theory. The potential energy surface shows that intermediate Cs$$_{2}$$I is formed without entrance barrier and has two equivalent Cs-I bonds. The reaction cross sections decrease monotonically with increasing collision energy. The rate constant k (v = 0, j = 0) was estimated to be about 3$$times$$10$$^{-10}$$cm$$^{3}$$ molecule$$^{-1}$$s$$^{-1}$$ at temperatures ranging from 500 to 1200K and a slight negative temperature dependence was observed.

Journal Articles

Direct ab initio classical trajectory calculations for the N($$^{2}$$D)+CH$$_{4}$$ insertion reaction

Takayanagi, Toshiyuki; Kurosaki, Yuzuru*

Journal of Molecular Structure; THEOCHEM, 492, p.151 - 158, 1999/00

no abstracts in English

Journal Articles

Application of ab initio direct dynamics calculations on the ionization and electron attachment processes for the CCl$$_{3}$$F molecule

Takayanagi, Toshiyuki; Kurosaki, Yuzuru*; *

Int. J. Mass Spectrom. Ion Process, 176(3), p.227 - 235, 1998/00

https://doi.org/10.1016/S1387-3806(98)14036-8
 Times Cited Count：4 Percentile：21.15(Physics, Atomic, Molecular & Chemical)

no abstracts in English

Journal Articles

Collinear quantum calculation of transition-state spectrum for the K+NaCl reaction

Takayanagi, Toshiyuki

Bulletin of the Chemical Society of Japan, 68(3), p.764 - 770, 1995/00

https://doi.org/10.1246/bcsj.68.764
 Times Cited Count：0 Percentile：0.01(Chemistry, Multidisciplinary)

no abstracts in English

Journal Articles

Ab initio classical trajectory calculations; Application to four-centered HF elimination from vinyl fluoride

Takayanagi, Toshiyuki;

Bulletin of the Chemical Society of Japan, 68(8), p.2245 - 2251, 1995/00

https://doi.org/10.1246/bcsj.68.2245
 Times Cited Count：17 Percentile：67.07(Chemistry, Multidisciplinary)

no abstracts in English

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