Electron affinity of SF6

被引：16
|
作者：
Klobukowski, M [1 ]
Diercksen, GHF [1 ]
de la Vega, JMG [1 ]
机构：
[1] Univ Alberta, Dept Chem, Edmonton, AB T6G 2G2, Canada
来源：
ADVANCES IN QUANTUM CHEMISTRY, VOL. 28: RECENT ADVANCES IN COMPUTATIONAL CHEMISTRY | 1997年 / 28卷
基金：
加拿大自然科学与工程研究理事会;
关键词：
D O I：
10.1016/S0065-3276(08)60215-4
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：
Electron affinity of sulfur hexafluoride was studied using various density functionals and systematically expanded basis sets with polarization function exponents optimized in molecular environment. f-type polarization functions were found necessary to ensure convergence of both geometry and electron affinity. The ion was found to have octahedral symmetry, and the smallest value of electron affinity is only 1.40 eV (1.6 eV with zero-point energy correction). © 1997 Academic Press Inc.
引用
收藏
页码：189 / 203
页数：15
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