摘要
使用从头算的方法计算了Ar3H+的稳定构型及红外振动基频,并与Ar2H+的稳定结构及红外振动频率作了对比,讨论了二者之间的联系与差别.对Ar3H+一个特殊构型下的势能线作了扫描,在此势能线下将Ar3H+的四体势能拆解为两体,半三体及三体势能的加和,初步探讨了高阶势能分解为低阶势能的最佳途径.
With QCISD/6 311G(3df) and B3LYP/6 311++G(3df, 3pd) calculations,stable structure of Ar3H+and its vibrational frequencies were calculated. The relation and difference between Ar3H+and Ar2H+were discussed. A potential curve along a special coordinate was scanned. The methods of two body, half three body, and three body interaction were used to divide the four body interaction along this potential curve. The best way of dividing the multi body interaction into lower order was discussed.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
2002年第7期629-632,共4页
Acta Physico-Chimica Sinica
基金
国家自然科学基金(29673001
29872161)
国家重点基金研究发展规划(G1999075305)资助项目
