MISC

1998年11月

Comparisons of semiclassical approximations by expansion in Planck's constant

JOURNAL OF CHEMICAL PHYSICS
  • A Yoshimori

109
20
開始ページ
8790
終了ページ
8800
記述言語
英語
掲載種別
DOI
10.1063/1.477549
出版者・発行元
AMER INST PHYSICS

Fermi's golden rule is expanded in Planck's constant to study quantum effects of nuclear baths on transitions between electronic states. For six approximations, the second-order expansion of the transition rates is compared with the exact expansion. The comparison provides the conditions for agreement between the exact and approximate rate constants in the second order. Two of the conditions show that the change in electronic states of the solute does not affect solvent structure much. The other concerns linearity of the reaction coordinate. Besides the comparison of analytical expressions, the expansion of approximations is numerically compared, using a simple model. Most approximations show similar values for a parameter set. The values approximate the value obtained by quantum molecular simulations. (C) 1998 American Institute of Physics. [S0021-9606(98)00844-7].

リンク情報
DOI
https://doi.org/10.1063/1.477549
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000077039900009&DestApp=WOS_CPL
ID情報
  • DOI : 10.1063/1.477549
  • ISSN : 0021-9606
  • eISSN : 1089-7690
  • Web of Science ID : WOS:000077039900009

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