S_2Cl_2分子电子结构外电场特性理论研究

Theoretical Study on the Electronic Structure Properties for Disulfur Dichloride Molecule under Electric Fields

采用B3LYP/aug-cc-pVTZ方法研究了不同外电场对S2Cl2分子基态结构参数键长、键角、二面角、偶极矩及分子振动光谱的影响规律.结果表明外电场电场强度增大,相应SS键长逐渐变长,SCl键长逐渐变短,分子极性增强.外电场对分子不同振动模式的振动频率数值、强度影响存在差异.因而可利用外电场影响分子的特定振动模式以获得特定的振动光谱.

The influences of the electric fields on the geometric structure parameters such as bond length, bond angle, dipole moment and the molecular vibrational spectra of S2Cl2 molecule are studied using density functional theory with B3LYP at the aug-cc-pVTZ basis set level. It is shown that the length of SS bond gradually lengthen,however the data for SCI bond is shorten, at the same time S2Cl2 molecular polarity strengthen with the increase of the field strength. The effects of the electric field on the frequency data and intensity for different vibration mode of S2C12 molecule present the specific distinction. The function of external electric fields can be used to obtain certain vibration spectra of S2Cl2 molecule.