Vibrational analysis of tangled spectra. I. The crystal phase T.LAR.S spectra of acetophenone.
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概要
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The T<SUB>1,2</SUB>←S<SUB>0</SUB> phorescence excitation spectrum of acetophenone has been observed in a crystal at 4.2 K. The observed tangled vibronic structure is a manifestation that two states of different orbital types, <SUP>3</SUP>ππ<SUP>*</SUP> and <SUP>3</SUP>nπ<SUP>*</SUP>, lie close to each other. For the first time, the spectrum has been vibrationally analyzed in terms of the crude adiabatic Born-Oppenheimer vibronic states. The calculation is advanced <I>via</I> the following steps: (1) to assume appropriate zero-order vibronic level functions of both electronic excited states in the energy region 0–1000 cm<SUP>−1</SUP> above the T<SUB>1</SUB> phosphorescent origin level, (2) to take into account two different perturbations of vibronic and environmental interactions, (3) to establish a secular equation with two adjustable parameters for the evaluation of the off-diagonal matrix elements, (4) to diagonalize the equation after allocating appropriate values to the parameters, (5) to simulate the T←S spectrum, (6) to compare the simulation spectrum with the observed, (7) to revise several diagonal elements and the parameters if the comparison is not satisfied, and (8) to proceed with steps (1)–(7) until the simulation spectra accord with the observed. The results establish that the lowest excited triplet state of acetophenone in the crystal is ππ<SUP>*</SUP>, and that the next one is nπ<SUP>*</SUP> whose zero-order vibrationless level is postulated to lie at ≈400 cm<SUP>−1</SUP> higher than T<SUB>1</SUB><SUP>0</SUP>(0).
- 公益社団法人 日本化学会の論文
著者
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Nakashima Kenichi
Department Of Chemistry Faculty Of Science And Engineering Saga University
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Koyanagi Motohiko
Department of Chemistry, Faculty of Science, Kyushu University
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Koyanagi Motohiko
Department of Chemistry, Faculty of Science, Kyushu University 33
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