HNO（^1A′）自由基的从头算势能曲线  

The ab initio potential energy curve of HNO（^1A＇）

作　　者：韩晓琴[1,2] 肖夏杰[3] 刘玉芳[2] 

机构地区：[1]商丘师范学院物理与电气信息学院,商丘476000 [2]河南师范大学物理与信息工程学院,新乡453007 [3]河南质量工程职业学院,平顶山467000

出　　处：《物理学报》2013年第19期153-158,共6页Acta Physica Sinica

基　　金：国家自然科学基金(批准号:11274096);河南省创新型科技人才队伍建设工程(批准号:124200510013)资助的课题~~

摘　　要：采用从头算的偶合族理论和组态相互作用方法对NH,NO,HNO自由基的基态结构进行研究,借助多体项展式理论导出HNO自由基的势能函数并绘制了等值势能图.首次报道了HNO自由基对称伸缩振动和旋转势能图中,在O+NH→HNO,H+NO→HNO,N+HO→HNO反应通道上都有鞍点出现,O原子需要越过1.153 eV的能垒,H原子须克服1.683 eV的能量,N原子须克服2.126 eV的能量才能生成稳定的HNO自由基.同时也首次报道了HNO(X1A′)自由基的同分异构体HON(X3A′′)在势能曲线中的位置及HNO HON转变所需的能量.The ab initio coupled-cluster theory and the configuration interaction method have been used to optimize the possible ground state structures of NH, NO and HNO. The potential energy functions of HNO have been derived from the many-body expansion theory. In the symmetric stretching vibration and rotation potential energy diagram of HNO, there are saddle points in reaction kinetics O＋NH→HNO, H＋NO→HNO, N＋HO→HNO, when O, H, N atoms with the energies surpassing 1.153 eV, 1.683 eV, 2.216 eV respectively, a stable HNO molecule could be formed. These are reported for the first time so for as we know. In addition, It is reported that the position of HNO’s isomer in the curve and the energy of transition from HNO to HON are also determined.

关 键 词：HNO 从头算 势能曲线 

分 类 号：O562[理学—原子与分子物理]