Representation of the electronic continuum of H-2 with B-spline basis

被引:50
作者
Sanchez, I
Martin, F
机构
[1] UNIV CHICAGO,DEPT CHEM,CHICAGO,IL 60637
[2] UNIV CHICAGO,JAMES FRANCK INST,CHICAGO,IL 60637
关键词
D O I
10.1088/0953-4075/30/3/021
中图分类号
O43 [光学];
学科分类号
070207 ; 0803 ;
摘要
We present an L(2) integrable method with B-spline basis to describe the electronic continuum of two-electron diatomic molecules. The method is applied to obtain (i) energy positions and widths of the lowest (1) Sigma(u)(+) doubly-excited states of the H-2 molecule, and (ii) photoionization cross sections of H-2 in the fixed-nuclei approximation. Our results are compared with existing theoretical and experimental works. We show the existence of avoided crossings between two series of doubly-excited states, (2p sigma(u)ns sigma(g)) and (2p sigma(u)nd sigma(g)), converging to the 2p sigma(u) ionization threshold of H-2.
引用
收藏
页码:679 / 692
页数:14
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