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在从头算层次上采用自洽场ＨＦ方法与杂化的密度泛函Ｂ３ＬＹＰ方法以及基组３－２１＋Ｇ（ｄ）与６－３１＋Ｇ（ｄ），优化了Ｓ７环ｃｈａｉｒ和ｂｏａｔ分子构型。接着在优化结构基础上，计算了Ｓ７环两种构型的振动......
Ｈ<sub>２</sub>Ｏ振动高激发态的李代数研究郑雨军，丁世良（山东大学理论化学研究室，济南２５０１００）（山东师范大学物理系，济南２５００１４）１引言多原子分子的振动高激......
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本文介绍用 IBM-PC 机与 A/D 板组成的数据采集及处理系统。只要在 IBM-PC 微型机的扩展槽内插入 A/D 数据采集板,再配以相应软件......
The molecule with Th symmetry is rare.A dodecahedrane-like molecule C12H12B8 with uncommon Th symmetry has been reported......
