Ab initio study on the potential energy surfaces of NCO2+

被引：2

作者：

Yang, Xue ^{[1
,2
]}

Yan, Bing ^{[1
]}

Xu, Haifeng ^{[1
]}

Zhu, Ruihan ^{[1
]}

Zhang, Meixia ^{[1
]}

Ding, Dajun ^{[1
]}

机构：

[1] Jilin Univ, Inst Atom & Mol Phys, Changchun 130012, Peoples R China

[2] Jilin Inst Chem Technol, Coll Sci, Jilin 132022, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2013年 / 577卷

基金：

美国国家科学基金会;

关键词：

CONFIGURATION-INTERACTION CALCULATIONS; ELECTRONIC STATES; GAS-PHASE; SPECTROSCOPY; MOLECULE; CNO; REACTIVITY; MECHANISM; A(2)SIGMA(+); RESONANCE;

D O I：

10.1016/j.cplett.2013.05.035

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：

Charged molecular species have special roles in upper atmosphere and interstellar regions. An ab initio calculation for NCO2+ electronic structures by cc-pVQZ/CASSCF/MRCI method is presented. The potential energy surfaces of low-lying states of NCO2+ have been explored. The ground state X (2)Pi and the lowest excited state a (4)Sigma are metastable with a major collinear dissociation channel into N+ (X P-3(g)) + CO+ (X (2)Sigma(+)). For the excited states from 3 to 8 eV the pre-dissociation processes are dominant while the states above 8 eV are repulsive. Several crossings, avoided crossings and conical intersections for NCO2+ have also been assigned. (c) 2013 Elsevier B.V. All rights reserved.

引用

页码：22 / 26

页数：5

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