使用BIOVIA Materials Studio软件进行量子化学计算。为得到分子最优几何构型，使得其在空间几何形状的能量最小，采用软件的Dmol3模块对缓蚀剂分子构型进行优化。在水的介电常数为78.54条件下，利用类似导体的筛选模型（COSMO）考虑了溶剂对BQD的阳离子几何和电子性质的影响。此外，还对优化结构进行了振动分析，以确保达到势能面上的最小点。收敛后，能量、最大力和最大原子位移的阈值分别为1×10−5 Ha、2×10−3 Ha Å−1和5×10−3 Å。得到相关量子化学参数后，计算得到其他量化参数

Quantum chemical calculations were performed using BIOVIA Materials Studio software. In order to obtain the optimal geometrical configuration of the molecules, which minimizes the energy of the spatial geometry, the Dmol3 module of the software was used to optimize the molecular configuration of the corrosion inhibitor. The effect of solvent on the cationic geometry and electronic properties of the BQD was considered using a conductor-like screening model (COSMO) at a dielectric constant of 78.54 for water. In addition, a vibrational analysis of the optimized structure was performed to ensure that the minimum point on the potential energy surface was reached. After convergence, the thresholds for energy, maximum force and maximum atomic displacement were 1 × 10-5 Ha, 2 × 10-3 Ha Å-1 and 5 × 10-3 Å. After obtaining the relevant quantum chemical parameters, the other quantization parameters were computed