The Analysis of the Molecular Vibration by the Molecular Orbital Method. I. Application to HCN

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概要

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• The approximate self-consistent molecular orbital method has been applied to the analysis of the vibrational spectrum of HCN. The frequencies of the fundamental, overtone, and combination bands in the region from about 700 to 12000 cm<SUP>−1</SUP> have been calculated, and their absolute infrared absorption intensities have been estimated, the variational method being used in this calculation. Also, the frequencies and absorption intensities of hot bands, referring to the bending vibration, have been calculated. In comparison with the experimental results, the calculated frequencies were not always appropriate. However, it was found that these results are effective in the analysis of the molecular vibration if the calculated frequencies are discussed along with their infrared absorption intensities.

• 公益社団法人 日本化学会の論文

著者

• Ikeda Masaru

  Department Of Pathology Institute Of Molecular Neurobiology

• Shibata Masayuki

  Department of Applied Chemistry, Faculty of Science and Engineering, Waseda University

• Miyazaki Tomoo

  Department of Applied Chemistry, Faculty of Science and Engineering, Waseda University

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