Theoretical Study of Spectral Intensities of Formaldehyde in the Discrete and Continuum Regions

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• 作者：C. Lavn ; A. M. Velasco ; M. V. Vega ; I. Marn ; J. Pitarch-Ruiz ; J. Snchez Marn
• 刊名：Journal of Physical Chemistry A
• 出版年：2009
• 出版时间：June 25, 2009
• 年：2009
• 卷：113
• 期：25
• 页码：7155-7160
• 全文大小：110K
• 年卷期：v.113,no.25(June 25, 2009)
• ISSN：1520-5215

文摘

Theoretical absorption oscillator strengths for transitions involving Rydberg states in molecular formaldehyde as well as cross sections for photoionization Rydberg channels associated with the production of the lowest parent ion electronic state are reported. The calculations have been performed with the molecular quantum defect orbital (MQDO) method. A test on the MQDO f values has been its comparison with previous experiments and calculations and its compliance with the expected systematic trends along the Rydberg series. The use of the MQDO method as an alternative to ab initio methods, which find serious difficulties in calculating spectral intensities in formaldehyde, is proposed. We hope that the spectroscopic data, many of them reported here for the first time, may be useful for the interpretation of the vacuum ultraviolet spectrum of this molecule.