1999年2月
Matrix-isolation infrared spectra and ab initio calculations of naphthalene in the T-1 state
JOURNAL OF MOLECULAR STRUCTURE
- ,
- ,
- 巻
- 475
- 号
- 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
- ID情報
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- DOI : 10.1016/S0022-2860(98)00517-1
- ISSN : 0022-2860
- Web of Science ID : WOS:000078787200016