スギモリ キミカズ
  杉森 公一
   所属   高等教育推進センター
   職種   教授
言語種別 英語
発行・発表の年月 2010/12
形態種別 学術論文
査読 査読あり
標題 Theoretical Study of NMR Chemical Shift Induced by H/D Isotope Effect
執筆形態 共著
掲載誌名 INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
掲載区分国外
出版社・発行元 WILEY-BLACKWELL
巻・号・頁 110(15),pp.2989-2995
担当区分 筆頭著者,責任著者
著者・共著者 Kimikazu Sugimori,Hiroyuki Kawabe
概要 The isotope effect induced by deuterium substituted species is observed in molecular properties, such as geometry, kinetics, and electronic state, of the molecules through nuclear-electron interaction. Theoretical considerations and experimental alignments have been studied by ab initio molecular orbital, density functional theory, and other empirical strategies. The Born-Oppenheimer approximation with nuclear vibrational wavefunction can treat isotope effect because nuclear mass effect account for the average distance of vibrational motion. In this study, we introduce Morse anharmonic oscillator model to calculate average internuclear distance of diatomic molecules having X-H bonding and X-D bonding. Morse parameters are determined by fitting to potential energy surface of molecular orbital and/or density functional calculations, and then the average distance are obtained as the expectation value of the analytical Morse vibrational wavefunction.
DOI 10.1002/qua.22917
ISSN 00207608