摘要
NO^(+)是大气电离层中最重要的离子之一,存在于电离层的E区和F区,研究NO^(+)离子在电场中的性质非常重要.本文使用密度泛函理论(DFT)计算方法6-311G^(+)^(+)(d,p)基组,从量子力学的角度计算和分析了NO^(+)离子在外电场(-0.015 a.u.~0.015 a.u.)的影响下的物理性质.本文通过研究发现,由于电场强度的加强:NO^(+)离子的氮氧三键变短,离子总能量变大,能隙E_(G)增大,偶极矩减小,IR强度减弱,费米能级E_(F)变小,势垒降低.当外加电场强度达到0.19 a.u.时,NO^(+)离子的势垒接近消失.并且由于外加电场强度的逐渐加强,NO^(+)离子的解离能也随之降低,这就意味着NO^(+)离子在外加电场的影响下变得更容易解离.本文的研究为NO^(+)离子在电场条件下的相关研究提供了理论参考.
NO^(+)is one of the most important ions in the ionosphere of the atmosphere.It exists in the E and F regions of the ionosphere.The study of the properties of NO^(+)ions in electric field is significant.In this paper,the density functional theory(DFT)calculation method 6-311G^(+)^(+)(d,p)basis set is used to analyze the physical properties of NO^(+)ions under electric field(-0.015 a.u.~0.015 a.u.)from the perspective of quantum mechanics.It is found that when the electric field increases,the nitrogen oxygen triple bond of NO^(+)ions decreases,the total energy increases,the energy gap E_(G)increases,the Fermi level E_(F)decreases,the dipole moment decreases,the potential barrier decreases and the IR intensity changes.When the external electric field strength reaches 0.19 a.u.,the potential barrier of NO^(+)nearly disappears.The dissociation energy of NO^(+)decreases with the increasing intensity of the applied electric field,which shows that NO^(+)becomes easier to dissociate under the action of external electric field.The above conclusions provide a theoretical reference for the study of NO^(+)ion under electric field.
作者
高浩哲
韩博元
刘玉柱
GAO Hao-Zhe;HAN Bo-Yuan;LIU Yu-Zhu(School of Physics and Optoelectronic Engineering,Nanjing University of Information Science&Technology,Nanjing 210044,China;Jiangsu Collaborative Innovation Center on Atmosphere Environment and Equipment Technology(CICAEET),Nanjing University of Information Science&Technology,Nanjing 210044,China)
出处
《原子与分子物理学报》
CAS
北大核心
2023年第4期23-27,共5页
Journal of Atomic and Molecular Physics
基金
国家自然科学基金(U1932149)
江苏省自然科学基金(BK20191395)。
关键词
NO^(+)
外加电场
红外光谱
降解
NO^(+)
External electric field
Infrared spectrum
Degradation
