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
收藏
页码：22 / 26
页数：5
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