摘要
利用原子分子反应静力学的有关原理,导出HCl(X1Σ+)分子和HCl+(X2Π)离子的合理离解极限.对HCl(X1Σ+)分子采用二次组态相互作用方法(QCISD),对HCl+(X2Π)离子采用耦合簇理论方法(CCSD(T)),计算二者的基态平衡几何、离解能和谐振频率,且对它们的基态进行单点能扫描计算.用最小二乘法拟合出Murrel-Sorbie势能函数,据此计算它们的光谱常数(Be、αe和ωee),此常数与实验数据符合得很好.
The reasonable dissociation limits of ground states of HCl（X1Σ＋）and HCl ＋（X2Π） were attained by using the molecular reaction dynamics theory.The equilibrium geometries,the harmonic frequencies and the dissociation energies about the HCl（X1Σ＋）and HCl ＋（X2Π） states were calculated by quaratic CI for HCl（X1Σ＋） and coupled-cluster theory method for HCl ＋（X2Π）.After scanning the whole potential curves for ground states,we got a least square fitted to the Murrell-Sorbie functions.At last,the spectroscopy constants（Be、αe and ωeχe）of each state were calculated according to the M-S functions,they were in good agreement with the experimental data.
出处
《安徽大学学报（自然科学版）》
CAS
北大核心
2011年第5期37-41,共5页
Journal of Anhui University(Natural Science Edition)
基金
国家自然科学基金资助项目(10574039)
河南省高校创新人才培养工程基金资助项目(2008HASTIT008)
