摘要
用从头算法得到Ｈ＋３只有唯一构型（Ｄ３ｈ），而Ｈ＋４则有１０种不同的可能构型存在，其中包括Ｄ２ｈ、Ｄ∞ｈ、Ｃｓ、Ｃ３ｖ、Ｃ２ｖ等不同的几何构型。同时，计算表明Ｈ＋４（Ｄ４ｈ）和Ｈ＋４（Ｔｄ）是不能稳定存在的，并详细地讨论了其Ｊａｈｎ－Ｔｅｌｅｒ效应。
Ab initio calculations based on the levels HF and QCISD with basis set 6 311G ** have been applied to the molecular ion H + 3 and H + 4.It is shown that the equilateral triangle(D 3h )is the unique geometry for ground state of H + 3,and there are 10 of possible stable geometrical configurations for H + 4.At the same time,it is shown that H + 4(D 4h )and H(T d)geometric forms are unstable.We have discussed in detail the Jahn Teller effect for both these configurations.
