CAJ | 학술논문

本文中,首先证明了nX4(n=28,40;X=H,F,Cl)分子最稳定的结构具有Td对称性.利用密度泛函理论研究了nX4的振动光谱.从频率分析中我们得到当修饰性的原子位于Td寸称性的C28X4和C40X4的势能面上的4个顶点时,分子的能量具有最低值.我们还将CnX4(n=28,40;X=H,F,Cl)和CX4的振动光谱进行对比,得出笼的骨架振动.频率分析中具有最大波数的频率对应分子的笼骨架振动,所以对于C28X4(X=H,F,Cl)或C40X4(=H,F,Cl)来说,修饰原子的改变对这个频率值基本上没有影响.但是碳笼骨架上碳原子数的改变对这个频率的影响非常大.
본문중,수선증명료nX4(n=28,40;X=H,F,Cl)분자최은정적결구구유Td대칭성.이용밀도범함이론연구료nX4적진동광보.종빈솔분석중아문득도당수식성적원자위우Td촌칭성적C28X4화C40X4적세능면상적4개정점시,분자적능량구유최저치.아문환장CnX4(n=28,40;X=H,F,Cl)화CX4적진동광보진행대비,득출롱적골가진동.빈솔분석중구유최대파수적빈솔대응분자적롱골가진동,소이대우C28X4(X=H,F,Cl)혹C40X4(=H,F,Cl)래설,수식원자적개변대저개빈솔치기본상몰유영향.단시탄롱골가상탄원자수적개변대저개빈솔적영향비상대.
Herein, we demonstrate that the most stable structures of the CnX4 (n=28, 40 and X=H, F, Cl) molecule are of Ta symmetry. The vibrational spectrum of the CnX4 have been studied by using the Density Function Theory. From the vibration frequency analysis the authors prove when the modifying atoms are located at the four tops of C28X4 and C40X4 potential surface with Ta symmetry structure, the molecule energy is of the lowest value. By the comparison of vibration spectrum of CnX4 (n=28, 40; X=H, F, CI) with those of CX4 ,the authors obtained the skeleton vibration. The maximal frequency corresponds to the molecule's skeleton vibration, so the change of the modifying atoms has basically little effect on this frequency as regard to C28X4 (X=H, F, Cl) or C40X4 (X=H, F, Cl), but the change of the numbers of carbon atoms on thc carbon skeleton has very great effect on this frequency.