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Jon T. Hougen 博士 講演会

イベント日 : 2011年05月19日

プロトン付加アセチレンC2H3+ のマイクロ波、赤外スペクトルの解析

 

Jon T. Hougen博士 (National Institute of Standards and Technology(NIST),USA)

 

場所: 化学リフレッシュルーム(A335)

日時: 5月19日(木)午前10:30-11:30

 

要旨

The high-resolution infrared spectrum of C2H3 recorded in the 3 m CH stretching region (J. Phys. Chem. 99 (1995) 15611-15623) is re-analyzed using an effective internal axis method (IAM) accounting for the large amplitude hydrogen migration motion. The line position analysis carried out with this approach allows us to fit 63% of the data with a standard deviation of 0.05 cm , using 11 parameters, including the band center, the semi- rigid rotor spectroscopic constants, and three parameters corresponding to the magnitude of the tunneling splitting and to its rotational dependence. In agreement with the IAM approach, this rotational dependence is described by an angle which can also be calculated theoretically by making several assumptions about the geometry of the ion along the tunneling path. The agreement between fitted and calculated values of gives partial confirmation of these geometrical assumptions and provides us with further insight into the nature of the hydrogen migration motion. In the present analysis, observed minus calculated residuals for 37% of the available high-resolution data are greater than 0.05 cm . This is believed to be due to random perturbations by dark states.

 

連絡先: 化学・川口建太郎 7848

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