An Approach to Quantitative Estimation of Fragmentation of Molecular Ions in Mono-substituted Alkanes
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概要
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Calculation on the breakdown curves of molecular ions has been done applying molecular orbital treatment. In this treatment the following assumption is adopted: the scission probability of each bond is proportional to the partial bond population of the corresponding bond in the particular occupied MO which correlates to the particular ionization. The calculated breakdown curves were compared with those experimentally obtained after charge exchange with various positive ions. The fairly good agreement between them is obtained, if additional contributions of the processes of electron redistribution and secondary scission are considered. The degree of the transition from electronically excited mole cular ion to the lower exited one was also estimated.
- 日本質量分析学会の論文
著者
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IKUTA SHIGERU
Department of Chemistry, Faculty of Science, Tohoku University
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SHIOKAWA TAKANOBU
Department of Cbemistry, Faculty of Science, Toboke University,
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YOSHIHARA KENJI
Department of Cbemistry, Faculty of Science, Toboke University,
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