Excitation Energies and Photoabsorption Oscillator Strengths of the Rydberg Series in CF3Cl. A Linear Response and Quantum Defect Study

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• 作者：J. Pitarch-Ruiz ; A. Sá ; nchez de Merá ; s ; J. Sá ; nchez-Mar&iacute ; n ; E. Mayor ; A. M. Velasco ; I. Mart&iacute ; n
• 刊名：Journal of Physical Chemistry A
• 出版年：2007
• 出版时间：May 3, 2007
• 年：2007
• 卷：111
• 期：17
• 页码：3321 - 3325
• 全文大小：47K
• 年卷期：v.111,no.17(May 3, 2007)
• ISSN：1520-5215

文摘

Vertical excitation energies of the CF₃Cl molecule have been obtained from a response function approachwith a CC reference function to determine absolute photoabsorption oscillator strengths in the molecular-adapted quantum defect orbital formalism (MQDO). The present work covers more highly excited Rydbergstates than have been experimentally reported. Assessing of the reliability of the present calculations is providedthrough a comparative analysis between the results of the molecule and the Cl atom. This can be used toallow for predictions of the same type of properties in other analogous systems.