A quadratic configuration interaction study of N2O and N2O•-

被引：10
|
作者：
McCarthy, MC [1 ]
Allington, JWR [1 ]
Sullivan, KO [1 ]
机构：
[1] Creighton Univ, Dept Chem, Omaha, NE 68178 USA
来源：
MOLECULAR PHYSICS | 1999年 / 96卷 / 12期
关键词：
D O I：
10.1080/00268979909483116
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 geometries and vibrational frequencies of both N2O and N2O.- were calculated at the QCISD and QCISD(T) levels of theory using aug-cc-pVDZ and aug-cc-pVTZ basis sets. The electron affinity of N2O was determined to be -0.15 eV. This work corroborates an earlier G2 study and suggests that the currently accepted value for the electron affinity, 0.22 eV, is in error. This study represents the best calculation to date for the geometry and vibrational frequencies of N2O.-.
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收藏
页码：1735 / 1737
页数：3
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