论文部分内容阅读
用三原子振动激发态的变分计算程序（ＴＲＩＡＴＯＭ）精确计算次氟酸分子Ｈ１６ＯＦ的振动激发态的能级以及次氯酸分子中的Ｈ和Ｏ分别被Ｄ和１８Ｏ取代后的Ｈ~（１８）ＯＦ，Ｄ~（１６）ＯＦ和Ｄ~（１８）ＯＦ的同位素效应，理论计算值与已有的实验结果吻合较好。预测了一些尚未观测到的谱线频率及同位素效应，并确立了一个同位素位移的加和规则。
The energy levels of H16OF hyphenated excited states and the H ~ (18) substituted hypochlorous acid hypochlorite were calculated by TRIATOM. ) OF, D ~ (16) OF and D ~ (18) OF isotope effect, the theoretical calculated value and the existing experimental results in good agreement. Some unobserved spectral frequencies and isotope effects are predicted, and an addition rule for isotopic shifts is established.