摘要
利用原子分子反应静力学的有关原理,推导出了CN分子的合理离解极限.采用密度泛函理论的B3LYP方法和二次组态相互作用的QCISD和QCISD(T)等理论方法,在D95(d),6-311G*和6-311+G*基组下,对CN分子基态的平衡结构、离解能和谐振频率进行了优化计算,利用QCISD/6-311+G*对CN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Murrell-Sorbie势能函数.由拟合得到的势能函数计算与X2∑+态相应的光谱常数(Be、eα、ωe和ωeχe),其结果与实验符合得较好.
The possible electronic states and their reasonable dissociation limits for CN are determined based on the atomic and molecular reaction statics. The energy, equilibrium geometry and harmonic frequency of the ground state X2∑^＋ have been calculated. Using density functional theory （B3LYP） method and CI theory （QCISD ,QCISD（T）） and at the basis sets of D95（d）, 6- 311G^＊ and 6-311 ＋ G^＊, the whole potential curves for the ground state and scanned using QCISD/6-311＋G^＊ are obtained,and then have a least square fitted to Murrell-Sorbie function. Finally spectroscopy constants（Be ,αe, ωe, and ωeχe） are calculated, which are in good agreement with the experimental data.
出处
《郑州大学学报（理学版）》
CAS
2007年第1期71-74,共4页
Journal of Zhengzhou University:Natural Science Edition
基金
河南省自然科学基金资助项目
编号0511014300
河南省教育厅自然科学基金资助项目
编号2006140008
关键词
CN分子
势能函数
基态
CN molecule
potential energy function
ground state
