Molecular quantum defect orbital (MQDO) calculation of the photoionization of CF3X (X=Br,I):: Study of ligand substitution effects

被引：1
|
作者：
Martín, I [1 ]
Mayor, E [1 ]
Velasco, AM [1 ]
机构：
[1] Univ Valladolid, Fac Ciencias, Dept Quim Fis, E-47005 Valladolid, Spain
来源：
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2005年 / 104卷 / 04期
关键词：
CF3Br; CF3I; Rydberg excitation; photoionization; cross sections; comparative analysis of CF3Cl;
D O I：
10.1002/qua.20628
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Photoionization cross sections of CF3Br and CF3I were calculated with the molecular-adapted quantum defect orbital (MQDO) approach. The partial cross sections corresponding to the different Rydberg series that constitute the ionization channels of both molecules from their ground states are reported. Good agreement with experiment was found. An analysis of the results reveals that the cross section profiles are largely independent of the nature of the ligands. (c) 2005 Wiley Periodicals, Inc.
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收藏
页码：522 / 529
页数：8
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