Ab initio study on the potential energy surfaces of NCO2+

作者：Yang, Xue; Yan, Bing; Xu, Haifeng; Zhu, Ruihan; Zhang, Meixia; Ding, Dajun^*

来源：Chemical Physics Letters, 2013, 577: 22-26.

DOI：10.1016/j.cplett.2013.05.035

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

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.

• 出版日期2013-7-9
• 单位吉林大学; 吉林化工学院