Theoretical calculations of the infrared absorption intensities of simultaneous transitions.
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概要
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The formula of the infrared absorption intensity of a simultaneous transition has been derived on the basis of the vibronic expansion technique, with two simple assumptions. By the use of the foumula, the theoretical calculations of the intensities for the CO<SUB>2</SUB>–N<SUB>2</SUB> and CO<SUB>2</SUB>–H<SUB>2</SUB> systems have been done, the electronic wave functions being calculated by the CNDO/2 method. In both cases, it was found that the main contribution to the absorption intensity arises from the coupling between the electronic state of CO<SUB>2</SUB> and the nuclear vibration of the homonuclear diatomic molecule. Furthermore, the intensities of the fundamental, first-overtone, and combination bands of CO<SUB>2</SUB> have been calculated according to the formula corresponding to an intramolecular process, and the intensities of the overtone and combination bands caused by the intermolecular process have been calculated. These calculated results have been discussed in comparison with one another.
- 公益社団法人 日本化学会の論文
著者
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Shinoda Hiroyuki
Department of Applied Chemistry, Faculty of Science and Engineering, Waseda University
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Mitsuya Munehisa
Department of Applied Chemistry, Faculty of Science and Engineering, Waseda University
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