摘要
利用Ｇａｕｓｓｉａｎ９２程序和ＵＨＦ／６—３１Ｇ方法，计算了基态Ｈｅ２Ｎｅ＋分子的结构、能量，振动光谱、热化学数据与静电参数。得到线型和弯曲的两种平衡结构。
The equilibrium geometry, energy,vibrational spectrum, thermochemistry and multipole moments of ground-state He2Ne+ have ben claculated using Gaussian 92 program with UHF/6- 31G method. In addition, a metastable state of bent geometry is found with RHeHe=3.0445, RHeNe= 3. 0712A and ∠HeHeNe=121.2°
出处
《原子与分子物理学报》
CAS
CSCD
北大核心
1994年第4期348-349,共2页
Journal of Atomic and Molecular Physics
