ヤギ トオル   YAGI TORU
  八木 徹
   所属   メディアコミュニケーション学部 情報文化学科
   職種   准教授
言語種別 英語
発行・発表の年月 1998/06
形態種別 論文
査読 査読有り
標題 Monte Carlo and molecular orbital study of solvent effect on the electronic structure and hyperfine coupling constants of the (CH3)2NO radical: the effect of electron transfer between the solute and solvent molecules
執筆形態 共著
掲載誌名 Chemical Physics
出版社・発行元 Elsevier
巻・号・頁 232(1),pp.1-7
著者・共著者 Toru Yagi, Hideto Takase, Kenji Morihashi, Osamu Kikuchi
概要 Ab initio UHF MIDI-4 calculations have been carried out for the dimethyl nitric oxide (DMNO) radical in the H2O and CHCl3 solutions. The configurations of the solvent molecules were selected from the snapshots in the Monte Carlo (MC) simulation for the solution, and the electronic structure and the hyperfine coupling constant (hfcc) of DMNO were obtained by averaging the results of 300 configurations.