MISC

1999年2月

Matrix-isolation infrared spectra and ab initio calculations of naphthalene in the T-1 state

JOURNAL OF MOLECULAR STRUCTURE
  • S Kudoh
  • ,
  • M Takayanagi
  • ,
  • M Nakata

475
2-3
開始ページ
253
終了ページ
260
記述言語
英語
掲載種別
DOI
10.1016/S0022-2860(98)00517-1
出版者・発行元
ELSEVIER SCIENCE BV

Infrared spectra of naphthalene in the lowest triplet state T-1 were measured by matrix-isolation FTIR spectroscopy. From analyses of the difference between the spectra measured before, during, and after UV irradiation, 10 infrared bands have been assigned to the vibrational modes of the T-1 state for the normal species and four bands to those of the fully deuterated species. The optimized geometry and harmonic force constants of the T-1 state were obtained from an ab initio calculation at the CIS/6-31G* level. The calculated vibrational frequencies agree well with those in the observed matrix-isolation spectra. (C) 1999 Elsevier Science B.V. All rights reserved.

リンク情報
DOI
https://doi.org/10.1016/S0022-2860(98)00517-1
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000078787200016&DestApp=WOS_CPL
ID情報
  • DOI : 10.1016/S0022-2860(98)00517-1
  • ISSN : 0022-2860
  • Web of Science ID : WOS:000078787200016

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