.546. 工程科学学报，第40卷，第5期 a (b) OH os 图11优化后的单胞及药剂分子模型.(a)铜活化闪锌矿；(b)BX:(c)SDD Fig.11 Unit cell and reagent molecular mode after optimization:(a)activated sphalerite;(b)BX;(c)SDD 图12BX前线轨道电子云.(a)HOMO:(b)UMO Fig.12 Distribution diagram of frontier orbital in BX:(a)HOMO;(b)LUMO a (b) 图13SDD前线轨道电子云.(a)HOMO:(b)LUMO Fig.13 Distribution diagram of frontier orbital in SDD:(a)HOMO:(b)LUMO工程科学学报,第 40 卷,第 5 期 图 11 优化后的单胞及药剂分子模型 郾 (a) 铜活化闪锌矿; (b) BX; (c) SDD Fig. 11 Unit cell and reagent molecular mode after optimization: (a) activated sphalerite; (b) BX; (c) SDD 图 12 BX 前线轨道电子云 郾 (a) HOMO; (b) LUMO Fig. 12 Distribution diagram of frontier orbital in BX: (a) HOMO; (b) LUMO 图 13 SDD 前线轨道电子云 郾 (a) HOMO; (b) LUMO Fig. 13 Distribution diagram of frontier orbital in SDD: (a) HOMO; (b) LUMO ·546·