Ab initio calculations of Sn-119 magnetic shielding

被引：0
作者：
deDios, AC
机构：
[1] Department of Chemistry, Georgetown University, NW, Washington
来源：
MAGNETIC RESONANCE IN CHEMISTRY | 1996年 / 34卷 / 10期
关键词：
Sn-119 magnetic shielding; ab initio calculations;
D O I：
10.1002/(SICI)1097-458X(199610)34:10<773::AID-OMR963>3.0.CO;2-O
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Ab initio methods are now known to reproduce satisfactorily the nuclear magnetic shielding for various first- and second-row nuclei. In this paper, calculated values for the Sn-119 shielding in SnH4, Sn(CH3)(4) and SnCl4 are presented and compared with the recently established absolute shielding scale. Results from both Hartree-Fock and density functional methods are evaluated, and these are shown to predict favorably the experimental values.
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页码：773 / 776
页数：4
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