Electronic Structures of Some Molecular Ions by the Unrestricted CNDO/2 and INDO Methods

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概要

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• Electronic structures of simple molecular ions are calculated by the unrestricted CNDO/2 and INDO methods to show that organic chemical expressions for these ions are well reproduced. The conformational dependence of the strength of the β-bond on the heteroatom with the unpaired electron is discussed.

• 日本質量分析学会の論文

著者

• Ogata Michihiko

  Hoshi College of Pharmacy

• ICHIKAWA HIROSHI

  Hoshi College of Pharmacy, Ebara,

• Ichikawa H.

  Hoshi College of Pharmacy, Ebara,

• OGATA MICHIHIKO

  Hoshi College of Pharmacy, Ebara,

関連論文

• An MO Theoretical Study on Approximate Potential Energies of Proton Migration and Fragmentation in Protonated n-Propanolamine and n-Butanolamine
• Vertical Ionization Energies of Radicals by the Unrestricted MINDO/3 Method
• Potential Energy Curves of Dissociation and Changes of Unpaired Electron in the C-N and C-C Cleavages of the Ground-State Ethylamine Ion
• An Interpretation of Behavior of Ethylamine Ion Produced by Electron-impact
• Electronic Structures of Some Molecular Ions by the Unrestricted CNDO/2 and INDO Methods
• An MO Approach to the Interpretation of Organic Mass Spectra. I. Relative Bond Energy of the Molecule Ion by the Extended Hückel Method
• Ionization Potentials of Radicals as Determined by the Unrestricted MINDO/2 Method

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