[FC（O）]₂S₂和[ClC（O）]₂S₂分子的结构及动力学性质

[FC（O）] 2 S 2 和[ClC（O）] 2 S 2 分子的结构及动力学性质 STRUCTURES AND DYNAMICS FOR [FC（O）] 2 S 2 AND [C1C（O）] 2 S 2 CONTAINING -S-S-BOND 邹宪武 Zou Xianwu 1 2 first-author 鲁红文 Lu Hongwen 1 2 唐承欢 Tang Chenghuan 1 2 金准智 Jin Zhunzbi 1 2 武汉大学物理学系 武汉大学物理学系 Department of Physics, Wuhan University Department of Physics, Wuhan University 武汉大学物理学系,武汉,430072 武汉大学物理学系,武汉,430072 用从头计算方法计算了FC（O）SSC（O）F和ClC（0）SSC（O）Cl分子的结构、势能分布及振动谱。结果表明:FC（O）SSC（O）F具有两种稳定构型（Ⅰ和Ⅱ）。在气相中构型Ⅰ最稳定,具有C 2 点群对称性,构型Ⅱ属于C 1 点群;ClC（O）SSC（O）Cl仅仅具有一种稳定构型,属于C 2 点群。利用势能分布及同位素替代方法确定了振动归属,计算得到的振动频率结果和实验很好地一致。 Using theab initio method, the structures, potential energy distribution and vibrational spectra of Bis（flurocarbonil） Disulphide and Bis（Chlorocarbonyl） Disulphide have been calculated. The results show that FC（O）SSC（O）F has two stable conformers （ Ⅰ and Ⅱ ）. The conformer Ⅰ ,which is the most stable one in gaseous phase, possesses C2 symme-try. The conformer Ⅱ belongs to C1 point group. C1C（O）SSC（O）C1 has only one stable con-former, Which belongs to C2 point group. The potential energy distribution,and isotope re-placement method are applied to determine the vibrational assignment. The numerical results of the vibrational frequencies are in good agreement with the experimental findings. 从头计算方法 振动谱 振动模 同位素效应 ab initio vibration spectra vibration mode isotopic effect O561.1 国家自然科学基金资助的课题 1994-05-01 2021-04-01 5