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本研究用GaussView软件模拟苯的分子结构,用量化计算软件Gaussian 03W的密度泛函法,在B3LYP/6-31G基组水平上,优化苯分子结构、计算能量和频率,及其红外光谱,并与实验结果对比。根据成键轨道(natural bond orbital,NBO)和电子密度计算结果,探讨苯的稳定性,分子轨道能量,原子静电荷分布规律和前沿分子轨道组成的特征,计算得出HOMO和LUMO的能量差是0.25191 eV,HOMO是比较大的负值(-0.24819 eV),说明苯有较好的稳定性,看来采用纳米TiO_2光催化方法降解苯是可行的。
In this study, the molecular structure of benzene was simulated by GaussView software. The density functional theory of Gaussian 03W was used to optimize the molecular structure of benzene at B3LYP / 6-31G level. The energy and frequency were calculated and the infrared spectra were also calculated. Contrast with experimental result. According to the results of the calculation of the bond orbital (NBO) and electron density, the stability of benzene, molecular orbital energy, atomic electrostatic charge distribution and the frontier molecular orbital composition are discussed. The energy difference between HOMO and LUMO is calculated 0.25191 eV, HOMO is a relatively large negative value (-0.24819 eV), indicating good stability of benzene. It appears that nano-TiO2 photocatalytic degradation of benzene is feasible.