Infrared Intensities in Methyl Chloride. III. Improvement of the Anharmonic Force Field and the Analysis of the Overtone and Combination Band Intensities

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  • Shigeo Kondo
    National Chemical Laboratory for Industry, Tsukuba Research Center
  • Yoshinori Koga
    National Chemical Laboratory for Industry, Tsukuba Research Center
  • Taisuke Nakanaga
    National Chemical Laboratory for Industry, Tsukuba Research Center

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<jats:title>Abstract</jats:title> <jats:p>A recently obtained anharmonic ab initio force field of methyl chloride has been improved by the method of “predicate observations” using the observed values of the spectroscopic constants. The newly obtained force field was used to make re-analysis of the absorption intensities of the binary overtone and combination bands for CH3Cl and CD3Cl. Contribution from the electrical anharmonicity to the band intensities was estimated and compared with the ab initio result.</jats:p>

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