UF₆, NpF₆ and PuF₆ have been reexamined for their bonding characteristics and molecular surfaces. The bonding properties of these compounds were analyzed by calculating bond orders, partial charges, dipole moments, localized molecular orbitals, and topological properties. The bond orders increase with the atomic number (Z) of actinide as the bond lengths decrease. The partial charges, calculated by Atoms in Molecules (AIM) and Mulliken methods, and the bond dipole moment decrease with increasing Z. There is a fluctuation in the partial charge value for Np according to other charge models. The f character of the localized molecular orbital increases with Z. In general, the parameters obtained from topological analysis show an increase in the covalency across the period for U, Np and Pu. The molecular volume and surface obtained from surface analysis decrease with Z, which is consistent with the bond lengths. The molecular surface electrostatic potentials for intermolecular interactions decrease with Z according to surface analysis. The mass density and heat of sublimation data are interpreted based on molecular surface analysis results. All the density functionals and HERDB with the same basis set give consistent results for almost all the quantities calculated.

UF ₆、NpF ₆和 PuF ₆已重新检查它们的键合特性和分子表面。通过计算键序、部分电荷、偶极矩、局部分子轨道和拓扑特性来分析这些化合物的键合特性。随着键长的减少，键序随着锕系元素的原子序数 (Z) 增加。通过分子中的原子 (AIM) 和马利肯方法计算的部分电荷和键偶极矩随着 Z 的增加而减小。根据其他电荷模型，Np 的部分电荷值存在波动。局部分子轨道的 f 特征随 Z 增加。一般而言，从拓扑分析获得的参数显示 U、Np 和 Pu 的共价在整个周期内增加。表面分析得到的分子体积和表面随着 Z 值的增加而减小，这与键长一致。根据表面分析，分子间相互作用的分子表面静电势随 Z 降低。根据分子表面分析结果解释升华数据的质量密度和热量。具有相同基组的所有密度泛函和 HERDB 对几乎所有计算量都给出了一致的结果。