【摘要】 采用计算量子化学、群论和价层电子对互斥理论三种方法对比研究了气相SF₄的分子结构。结果表明，计算量子化学方法所得SF₄的优化结构为C_2v结构，即F原子具有赤道向和轴向上两种不同的化学环境。自然布局分析（natural population analysis, NPA）显示S原子在赤道向成键的杂化轨道成分和轴向成键的杂化轨道成分不同；群论分析证明中心S原子的杂化类型为几种杂化的混合；价层电子对互斥理论则定性说明SF₄具有C_2v对称的变形四面体结构。鉴于SF₄中S原子的杂化是不等性杂化，进一步讨论了等性杂化和不等性杂化。更多还原

【Abstract】 The gas structure of SF₄ molecule was comparatively studied using three different methods and basis sets of quantum chemistry, group theory, and valence shell electron pair repulsion model.All methods and basis set calculations indicate that the optimized structure of SF₄ is a C_2v structure, meaning that the F atoms have two different chemical environments in the equatorial plane direction and axial direction.The natural population analysis（NPA）suggests that the hybrid orbital components of S atom bonded in the equatorial plane are different from those bonded in the axial direction; The group theory method demonstrates that the hybridization type of the central S atom is a mixture of several hybridization types; The deformed tetrahedral structure of SF₄ is also explained qualitatively by valence shell electron pair repulsion model.Given the unequivalent hybridization of the S atom in SF₄,further discussions were conducted on equivalent hybridization and unequivalent hybridization.更多还原