摘要
用从头计算法研究了nH_2O…mNH_3的氢键因簇体系。分别在HF/6-31+G(d,p)和MP2/6-31+G(d,p)水平上对它们的构型进行几何全优化,得到了若干稳定构型,并对各种构型的能量进行了比较。其中构型1A的键长与实验值吻合得较好,构型2B则与文献计算值接近。
Ab initio calculations have been carried out on nH2O….mNH3 hydrogen-bonded clusters. Their assumed structures have been optimized at the HF/6-31 + G (d, p) and MP2/6 -31 + G (d, p) levers and interaction energies have been compared. The computation shows that the geometry 1A of H2O…N.H3 hydrogen-bonded cluster is in good agreement with those of the experiments.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2002年第3期267-269,共3页
Computers and Applied Chemistry
