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

页码：9660 / 9666

页数：7

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