Shape and core excited resonances in electron collisions with diazines

被引:37
作者
Masin, Zdenek [1 ]
Gorfinkiel, Jimena D. [1 ]
机构
[1] Open Univ, Dept Phys Sci, Milton Keynes MK7 6AA, Bucks, England
基金
英国工程与自然科学研究理事会;
关键词
ENERGY-LOSS SPECTROSCOPY; AB-INITIO; VUV ABSORPTION; CROSS-SECTIONS; STATES; PYRIMIDINE; PYRAZINE; ATTACHMENT; SCATTERING; PYRIDAZINE;
D O I
10.1063/1.4767345
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
We present a comprehensive ab-initio study of electron collisions with pyrazine, pyrimidine, and pyridazine. The emphasis is placed on the identification and characterization of electron resonances in these systems. We use the R-matrix method and show that analysing the time-delay reveals resonances whose signature is not visible in the eigenphase sums. In addition to the well known pi* resonances below 5 eV, we find three core-excited shape resonances in the energy range 5.5-8.5 eV and a few Feshbach resonances in the dipolar molecules. Additionally, 11 resonances with little effect on the elastic scattering from ground state diazines (but significant effect in elastic collisions with the molecules in an excited state) are found and characterized. We correlate these resonances across the three molecules and discuss their possible correspondence to resonances described in earlier studies on uracil. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4767345]
引用
收藏
页数:14
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