Theoretical ab Initio Study of the Series of N2X+ Cations with X = F, Cl, Br, and I. New Insights on the "Unusual" N2F+ Species

被引：4
|
作者：
Papakondylis, Aristotle [1 ]
机构：
[1] Univ Athens, Dept Chem, Phys Chem Lab, Athens 15771, Greece
来源：
JOURNAL OF PHYSICAL CHEMISTRY A | 2016年 / 120卷 / 48期
关键词：
CORRELATED MOLECULAR CALCULATIONS; GAUSSIAN-BASIS SETS; ELECTRONIC-STRUCTURE; BOND LENGTHS; ION; SPECTROSCOPY; SPECTRUM; NITROGEN; FN2+; CIS;
D O I：
10.1021/acs.jpca.6b10471
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 series of cations N2X+((X) over tilde (1)Sigma(+)), with X = F, Cl, Br, I, has been theoretically studied by variational multireference CI and coupled-cluster techniques in conjunction with basis sets of quintuple-zeta quality. We report electronic and geometric structure data and harmonic frequencies as well as binding energies and potential energy curves. A new rationalization is provided for the bonding mode in N2F+, which provides an explanation for the unusually short N-F bond.
引用
收藏
页码：9660 / 9666
页数：7
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