Time dependent density functional study of the symmetry resolved N is photoionization in N2

被引：28
|
作者：
Stener, M [1 ]
Fronzoni, G [1 ]
Decleva, P [1 ]
机构：
[1] Univ Trieste, Dipartimento Sci Chim, I-34127 Trieste, Italy
来源：
CHEMICAL PHYSICS LETTERS | 2002年 / 351卷 / 5-6期
关键词：
D O I：
10.1016/S0009-2614(01)01408-7
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：
The time dependent-density functional theory (TD-DFT) has been applied to study the photoionization from the two symmetry resolved initial states (1sigma(g) and 1sigma(u)) of the core N 1s in N-2. The results are compared with very recent experimental data and with previous ab initio calculations. The calculated intensity ratio is in excellent agreement with the experiment and performs better than previous calculations. Good quantitative results are also obtained for the absolute partial cross-section. The calculated asymmetry parameters are also predicted to be very different in the two contributions, so a new experiment to investigate the angular distribution of the photoelectron is suggested. (C) 2002 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：469 / 474
页数：6
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