摘要
利用原子分子反应静力学的有关原理,推导出了O2分子的合理离解极限;使用CID、B3LYP、QCISD和QCISD(T)等理论方法,在D95(d),6-311G和6-311G*基组下,对O2分子基态的平衡结构和谐振频率进行了优化计算,得出了QCISD(T)方法为最优方法、6-311G*为最优基组的结论.利用QCISD(T)/6-311G*对O2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-Sorb ie势能函数.由拟合得到的势能函数,计算与X3Σg-态相应的光谱常数(Be,αe,ωe和ωeeχ),其结果与实验值符合得较好.
The reasonable dissoliation limits for O2 are determined based on the atomic and molecular reaction statics;the energy equilibrium geometry and harmonic frequency of the ground state X^3∑^-g are calculated using the methods of CID,B3LYP,QCISD and QCISD（T） with the basis sets of D95（d） ,6-311G and 6-311G^＊. It is gained that the basis set 6-311 G^＊ is the most suitable for the energy calculation of O2 molecule. The whole potential curves for the ground state is scanned using QCISDC（T）/6-311G^＊ ,then fit to Murrell-Sorbie function and last spectroscopy constants （ Be,αe,ωe and ωeХe ） are calculated, which are in good agreement with the experimental data.
出处
《信阳师范学院学报（自然科学版）》
CAS
北大核心
2007年第1期25-28,共4页
Journal of Xinyang Normal University(Natural Science Edition)
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)
关键词
O2分子
势能函数
基态
O2
potential energy function
ground state
