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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

Ab initio study on the low-lying potential energy curves of the diatomic cesium iodide cation (CsI$$^{+}$$)

Kurosaki, Yuzuru; Yokoyama, Keiichi

Computational and Theoretical Chemistry, 999, p.239 - 245, 2012/11

https://doi.org/10.1016/j.comptc.2012.09.007
 Times Cited Count：5 Percentile：10.78(Chemistry, Physical)

Journal Articles

${it Ab initio}$ path integral Monte Carlo simulations for water trimer with electron correlation effects

Fujita, Takatoshi*; Tanaka, Shigenori*; Fujiwara, Takayuki*; Kusa, Masaaki*; Mochizuki, Yuji*; Shiga, Motoyuki

Computational and Theoretical Chemistry, 997, p.7 - 13, 2012/10

https://doi.org/10.1016/j.comptc.2012.07.029

We have performed ab initio path integral Monte Carlo simulations for water trimer (H$$_2$$O)$$_3$$ system. The electron correlation effects have been taken into account up to the level of third-order M${o}$ller-Plesset (MP3) perturbation theory. Through comparisons of calculated geometrical properties of water trimer such as O-O distance, O-H-O angle, and torsional angle between O-H and O-O-O plane, the interplays among the nuclear quantum, thermal and electron correlation effects are analyzed quantitatively.

Journal Articles

${it Ab initio}$ path integral Monte Carlo simulations for water trimer with electron correlation effects

Fujita, Takatoshi*; Tanaka, Shigenori*; Fujiwara, Takayuki*; Kusa, Masaaki*; Mochizuki, Yuji*; Shiga, Motoyuki

Computational and Theoretical Chemistry, 997, p.7 - 13, 2012/10

https://doi.org/10.1016/j.comptc.2012.07.029
 Times Cited Count：9 Percentile：21.04(Chemistry, Physical)

We have performed ${it ab initio}$ path integral Monte Carlo simulations for water trimer (H$$_2$$O)$$_3$$ system. The electron correlation effects have been taken into account up to the level of third-order Moller-Plesset (MP3) perturbation theory. Through comparisons of calculated geometrical properties of water trimer such as O-O distance, O-H-O angle, and torsional angle between O-H and O-O-O plane, the interplays among the nuclear quantum, thermal and electron correlation effects are analyzed quantitatively.

Journal Articles

Nuclear quantum effect on the dissociation energies of cationic hydrogen clusters

Sugimoto, Masataka*; Shiga, Motoyuki; Tachikawa, Masanori*

Computational and Theoretical Chemistry, 975(1-3), p.31 - 37, 2011/11

https://doi.org/10.1016/j.comptc.2010.11.033
 Times Cited Count：5 Percentile：11.2(Chemistry, Physical)

${it ab initio}$ path integral molecular dynamics based on MP2/cc-pVTZ method has been carried out for a series of small hydrogen cluster cations, H$$_3^+$$, H$$_5^+$$, H$$_7^+$$ and H$$_9^+$$. The dissociation enthalpy for the reaction H$$_3^{+}$$(H$$_{2}$$)$$_{n}$$ $$rightarrow$$ H$$_3^{+}$$(H$$_{2}$$)$$_{n-1}$$ + H$$_{2}$$ is found to be 5.4, 2.1 and 3.2 kcal/mol, respectively, which are slightly smaller than experimental values. It is found that energies of quantum zero-point vibration and anharmonic vibration of the respective cations are important factors that determine the value of dissociation energy.

Journal Articles

Quantum control study of ultrafast isotope-selective vibrational excitations of the cesium iodide (CsI) molecule

Kurosaki, Yuzuru; Yokoyama, Keiichi; Yokoyama, Atsushi

Computational and Theoretical Chemistry, 963(2-3), p.245 - 255, 2011/02

https://doi.org/10.1016/j.comptc.2010.10.044
 Times Cited Count：6 Percentile：13.76(Chemistry, Physical)

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