摘要
用量子化学从头算方法，在４－３１Ｇ基组水平上，对Ｄ３ｈ对称性的三元硼环、碳环和氮环进行了几何优化计算．由所得结果讨论了分子的成键情况，对两类环（一类是Ｃ３Ｈ３，Ｎ３，Ｎ３Ｈ３和Ｂ３Ｈ３，另一类是Ｃ３Ｈ＋３，Ｎ＋３和Ｂ＋３）的稳定性分别作了比较．结果表明，环外氢有利于环的稳定，而环上孤对电子则不利于环的稳定．还讨论了多电子原子Ｎ和缺电子原子Ｂ在成环稳定性方面的差异．
In this paper, a method for constructing orthonormalized eigenstates of annihilation operator b 4 - of a non-harmonic oscillator is presented. The states are minimum uncertainty states of 4 n order power of light field amplitude and have no squeezing properties.Antibunching effects of the states are studied.
出处
《哈尔滨师范大学自然科学学报》
CAS
1998年第5期52-56,共5页
Natural Science Journal of Harbin Normal University
关键词
三元环
从头算
稳定性
硼环
碳环
氮环
Non-harmonic oscillator
Annihilation operator
Eigenstates
