NO自由基基态的分子结构与势能函数  

Structure and potential energy function of NO free radical ground state

作　　者：熊宝库[1] 王林[1] 王栋臣[1] 张东玲[1] 陈敬东[1] 戴启润[1] 施德恒[1] 

机构地区：[1]信阳师范学院物理电子工程学院,河南信阳464000

出　　处：《商丘师范学院学报》2007年第6期62-65,79,共5页Journal of Shangqiu Normal University

基　　金：河南省自然科学基金项目(0511014300);河南省教育厅自然科学基金项目(2006140008)

摘　　要：利用原子分子反应静力学的有关原理,推导出了NO分子的合理离解极限;使用HF、CID、B3P86和B3LYP等理论方法,在D95(d)、6-311G(3df,3pd)和D95(3df,3pd)基组下,对NO分子基态的平衡结构和谐振频率进行了优化计算,且将计算结果(平衡核间距0.11518 nm、谐振频率1981.42 cm-1、离解能6.648 eV)与实验结果(平衡核间距0.11508 nm、谐振频率1904.7 cm-1、离解能6.614 eV)进行了比较,得出了B3LYP方法为最优方法、基组D95(3df,3pd)为最优基组的结论.利用B3LYP/D95(3df,3pd)对NO分子的基态进行了单点能量扫描,并将扫描结果用正规方程组拟合成了Murrell-Sorbie势能函数.由拟合得到的势能函数,计算与X2Π态相应的光谱常数(Be、αe、ωe和ωeχe),其结果与实验符合得较好.the possible electronic states and their reasonable dissociation limits for NO are determined based on the atomic and molecular reaction statics.The equilibrium separation of 0.11518nm,the harmonic frequency of 1981.42cm^-1 and the dissociation energy of 6.648eV about this state have been accurately calculated of（X^2Π） state,Using the method as HF,CID,B3P86 and B3LYP and the basis sets of D95（d）,6-311G（3df,3pd） and D95（3df,3pd）,comparing among above-mentioned three basis sets,the conclusion is gained that the basis set D95 （3df,3pd） the most suitable for the energy calculation of NO molecule,the whole potential curves for the ground state and scanned using B3LYP/D95 （3df,3pd） ,then have a least square fitted to Murrell-Sorbie function, and last spectroscopy Constants （Be,αe,ωe,and ωeχe） are calculated, which are in good agreement with the experimental data.

关 键 词：NO分子 势能函数 基态 自由基 

分 类 号：O561.1[理学—原子与分子物理]