Limited rotational and rovibrational line lists computed with highly accurate quartic force fields and ab initio dipole surfaces

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• 作者：Ryan C. Fortenberry ; Xinchuan Huang ; David W. Schwenke ; Timothy J. Lee
• 关键词：Rotational spectroscopy ; Vibrational spectroscopy ; Dipole surfaces ; Coupled cluster theory ; Mø ; ller&ndash ; Plesset perturbation theory
• 刊名：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
• 出版年：5 February, 2014
• 年：2014
• 卷：119
• 期：Complete
• 页码：76-83
• 全文大小：3616 K

文摘

In this work, computational procedures are employed to compute the rotational and rovibrational spectra and line lists for H₂O, CO₂, and SO₂. Building on the established use of quartic force fields, MP2 and CCSD(T) Dipole Moment Surfaces (DMSs) are computed for each system of study in order to produce line intensities as well as the transition energies. The computed results exhibit a clear correlation to reference data available in the HITRAN database. Additionally, even though CCSD(T) DMSs produce more accurate intensities as compared to experiment, the use of MP2 DMSs results in reliable line lists that are still comparable to experiment. The use of the less computationally costly MP2 method is beneficial in the study of larger systems where use of CCSD(T) would be more costly.