A bound-state CI approach to nitrogen molecular anions

被引:18
作者
Gianturco, FA
Schneider, F
机构
[1] Department of Chemistry, University of Rome, Città Universitaria
关键词
D O I
10.1088/0953-4075/29/6/014
中图分类号
O43 [光学];
学科分类号
070207 ; 0803 ;
摘要
We report results of nb initio MRDCI calculations on the doubler states of different spatial symmetry of the nitrogen molecular anion. The computed ground-state N-2 potential as well as the lowest potential curve of N-2(-) were calculated over a broad range of internuclear distances. Several other resonant states of N-2(-) have been determined at two different internuclear distances by a stabilization procedure. To our knowledge, some of the excited-state e(-)-N-2 resonances which we found have not yet been reported in the literature. After applying the stabilization method with gradually increased nuclear charges to all of the calculated anion states we conclude that, despite the appearance of many 'spurious states', the positions of the shape resonance of (2) Pi(g) symmetry, of three Feshbach resonances of (2) Pi(u) symmetry and of two of (2) Sigma(g)(+) symmetry have been identified.
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页码:1175 / 1182
页数:8
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