E-HCL AND E-HBR SCATTERING CALCULATIONS IN THE VALENCE SPACE

被引：8
作者：
MALEGAT, L
LEDOURNEUF, M
机构：
[1] Department of Physics, York University, Toronto, ON, 6759, 4700 Keele St
来源：
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS | 1990年 / 23卷 / 03期
关键词：
D O I：
10.1088/0953-4075/23/3/021
中图分类号：
O43 [光学];
学科分类号：
070207 ; 0803 ;
摘要：
The ability of the current effective core potentials of quantum chemistry to account for the scattering properties of molecules is studied in the test cases of e-HCl and e-HBr elastic scattering. Unexpected problems show up when using most recently published potentials. A single effective potential is able to compete with the all-electron methods in terms of accuracy. The associated reduction of computer time makes it highly desirable to overcome the few difficulties outlined in the present work. © 1990 IOP Publishing Ltd.
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页码：527 / 547
页数：21
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