In the present work, absolute hydration enthalpies are calculated from ion absolute hardness for a series of +1 and -1 ions. The calculated values are compared with those previously reported [2] and relationships between V_m^-1/3 and absolute hardness are stablished. The following empirical equations have been derived, for cations and anions, respectively: Δ_hydH^o = -(9.645 η⁺ + 245.930) and Δ_hydH^o = -(64.601 η^- + 12.321). In such equations, η⁺ and η^- are the absolute hardness. It is shown that for d block monocations (Cu⁺, Ag⁺ and Au⁺), hydration enthalpy is closely related with Clementi effective nuclear charge by the equation: Δ_hydH^o = -(9.645 η⁺ + 245.930) (Z_eff/(n-1)), where n is the main quantum number. Furthermore, is shown that a typical VBT parameter (V_m^-1/3) is related with η⁺ and η^- values and so, with the energies of the frontier orbitals, that is, is stablished a direct relationship between a structural parameter available by x-ray data and the energy of atomic/molecular orbitals.

在本工作中，从一系列+1和-1离子的离子绝对硬度计算出绝对水合焓。将计算值与先前报道的值进行比较[2]，并确定了V _m ^-1/3与绝对硬度之间的关系。以下经验公式已经导出，为阳离子和阴离子分别为：Δ_水合ħ ^ö = - （9.645η ⁺ + 245.930）和Δ_水合ħ ^ö = - （64.601η ^- + 12.321） 。在这样的方程，η ⁺和η ^-是绝对硬度。证明对于d块单阳离子（铜⁺，银⁺和Au ⁺），水合焓紧密地与金文泰有效核电荷由下式相关：Δ_水合ħ ^ö = - （9.645η ⁺ + 245.930）（Z _EFF /（N-1）） ，其中n是主要量子数。此外，示出的是一个典型的VBT参数（V_米^-1/3）与η相关⁺和η ^-值等，与前线轨道，即的能量，就坚定可用一个结构参数之间的直接关系通过X射线数据和原子/分子轨道的能量。