SCF calculations of the electronic structures of the sulfate and perchlorate ions by the scattered-wave model

被引:65
作者
Johnson, K. H. [1 ]
Smith, F. C., Jr. [1 ]
机构
[1] MIT, Ctr Mat Sci & Engn, Cambridge, MA 02139 USA
关键词
D O I
10.1016/0009-2614(70)80167-1
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
The scattered-wave model, a new approach to calculating the electronic structures of complex polyatomic molecules, has been applied to the sulfate and perchlorate ions. The generation of self-consistent Hartree-Fock-Slater molecular orbitals by this technique requires a minimal amount of computational effort.
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页码:541 / 544
页数:4
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