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Kido, Kentaro; Kasahara, Kento*; Sato, Hirofumi*; Yokogawa, Daisuke*
no journal, ,
We develop a framework to describe chemical processes in solution by combining of standard MO calculation and a three-dimensional formalism of integral equation theory for molecular liquids so-called MC-MOZ method, which corresponds to an alternative 3D-RISM-SCF approach. In order to investigate the validity, the applications to water and formaldehyde in aqueous solution are carried out. Compared with the related frameworks and experimental values, the solvation structures, electronic and thermodynamic properties obtained by the present method are reasonable. Similarly, the present framework was applied to a simple chemical reaction.
Kobayashi, Takanori; Yokoyama, Keiichi
no journal, ,
We have a plan for isotope separation of 
Cs by using the difference of rotational constants of CsI. In the plan, the adsorbent which can adsorb Cs species-selectively is desirable for the recovery of Cs after isotope-selective dissociation process of CsI. Paying attention to the difference of the chemical nature of CsI and Cs, fullerenes would be expected to be desirable as the adsorptive material. To confirm the idea, we have calculated the adsorption energy of Cs, CsI etc. to C
fullerene by using quantum chemistry calculation. We have also calculated the adsorption energy to the cluster model of illite, a kind of minerals which exists in soil and is known as a Cs
adsorbent. The results show that C fullerene would be suitable to adsorb Cs atom in many CsI molecules. On the contrary, illite or other minerals would not be suitable for our purpose.
Saeki, Morihisa; Taguchi, Tomitsugu; Matsumura, Daiju; Nakashima, Nobuaki*; Oba, Hironori
no journal, ,
no abstracts in English
Fukahori, Shinichi*; Nakano, Motoyoshi; Yamanouchi, Kaoru*; Itakura, Ryuji
no journal, ,
We investigate the mechanism of the electronic excitation of singly charged methanol cation in dissociative ionization of methanol cation in intense laser fields based on photoelectron-photoion coincidence momentum imaging. From three independent experimental results such as (1) channel specific photoelectron spectra, (2) energy correlation of photoelectrons and fragment ions and (3) angular correlation of electron emission and fragment recoil, two types of ionization and electronic excitation pathways are revealed.
Shiga, Motoyuki
no journal, ,
Rare Events refer to a wide range of phenomena in which the molecular structures are able to change drastically by little chance, such as the bond exchange processes including chemical reactions, protein folding, ligand binding, structural phase transition, crystal growth, plastic deformation of materials, etc. While they are, in common, phenomena found in everyday life for us, the microscopic origin is in their fast molecular motion which happens only rarely. In this study, we present a theoretical analysis of the most probable paths of rare events that can occur as stochastic processes. We study the characteristics of the most probable paths for the systems subject to the overdamped Langevin equation using path integral theory, and derive an approximate expression of the reaction rate. We also discuss the relationship with the intrinsic reaction coordinate.
Kurosaki, Yuzuru; Akagi, Hiroshi; Yokoyama, Keiichi
no journal, ,
no abstracts in English