Analyses and modeling of the 12CH4 spectrum at 80K between 6539 and 6800 cm-1 A. V. Nikitin, M. Rey, S. A. Tashkun [et.al.]
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ArticleSubject(s): колебательно-вращательные состояния | спектроскопия | метан | титанGenre/Form: статьи в журналах Online resources: Click here to access online
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Journal of Quantitative Spectroscopy and Radiative Transfer Vol. 168. P. 207-216Abstract: Accurate rovibrational analysis of the lower part of the Icosad 12CH4 spectrum in the 6539–6800 cm−1 region is reported. The analysis uses the WKLMC experimental line list previously obtained in Grenoble by Cavity Ring Down Spectroscopy and Differential Absorption Spectroscopy at T=80 K. Based on an ab initio potential energy surface, the full Hamiltonian of methane nuclear motion was reduced to an effective Hamiltonian using high-order Contact Transformations method with a subsequent empirical optimization of parameters. About 2445 experimental line positions were fitted with RMS standard deviations of 0.005 cm−1 and 1644 line intensities were modeled using effective dipole moment with the RMS deviation of 11.5%. Twenty five vibrational energy levels of the lower part of the Icosad were determined.
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Accurate rovibrational analysis of the lower part of the Icosad 12CH4 spectrum in the 6539–6800 cm−1 region is reported. The analysis uses the WKLMC experimental line list previously obtained in Grenoble by Cavity Ring Down Spectroscopy and Differential Absorption Spectroscopy at T=80 K. Based on an ab initio potential energy surface, the full Hamiltonian of methane nuclear motion was reduced to an effective Hamiltonian using high-order Contact Transformations method with a subsequent empirical optimization of parameters. About 2445 experimental line positions were fitted with RMS standard deviations of 0.005 cm−1 and 1644 line intensities were modeled using effective dipole moment with the RMS deviation of 11.5%. Twenty five vibrational energy levels of the lower part of the Icosad were determined.
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