A GTO BASIS SET CALCULATION OF PROPERTIES OF THE CONTINUUM - PHOTOIONIZATION AND RESONANCES OF HE

被引:9
作者
MOCCIA, R [1 ]
SPIZZO, P [1 ]
机构
[1] CNR,IST CHIM QUANTIST & ENERGET MOLEC,I-56126 PISA,ITALY
来源
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE | 1992年 / 70卷 / 02期
关键词
PHOTOIONIZATION; GAUSSIAN BASIS SETS; HELIUM; AUTOIONIZING STATES;
D O I
10.1139/v92-073
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
By using the K-matrix technique for the continuum states that was previously employed with particularly diffuse L2 basis sets. it is shown that GTO bases are also capable of yielding accurate values for thc properties belonging to the electronic continuum. The method has been tested for helium and proved of satisfactory accuracy also for the analysis of the autoionizing states. The results include the phase shifts of the continuum states of the S-1(e) and P-1(o) manifolds, the properties ot the lowest resonances of these symmetries, the ground state photoionization cross section, and the S contribution to the 1s2p P-1(o) photoionization cross section. The results obtained suggest that the proposed technique should be useful for computing molecular differential photoionization cross sections by exploiting the widely used codes that employ GTO bases.
引用
收藏
页码:513 / 519
页数:7
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