過金屬氧化物或氫氧化物分子（hypermetalated oxide or hydrogen oxide molecules），其鍵結的金屬個數，超過入隅體（octet rule）所預測的數目，對許多鹹金屬而言，無論是理論計算或實驗觀察，均已被廣泛研究過。本實驗室亦曾經發表過Li3OH及Na3OH分子的生成步驟及其異構物之間互相轉換的能量、結構變化及位能曲面圖。
本實驗即延續過去的研究，擴展至Li2NaOH、LiNa2OH分子。根據我們的計算，Li2NaOH具有五種可能存在的異構物－C2v(1)，C2v(2)，Cs(1)，Cs(2)，Cs(3)。在我們所有的計算level中，C2v(1)均是最穩定的結構，相對於所有可能的解離步驟均是吸熱反應。（如：Li2NaOH→Na+Li2OH △H=+25.33Kcal/mol at MP4/6-311++G**//6-31G*+ZPEX0.9）。類似地，LiNa2OH亦具有五種可能存在的異構物－C2v(1)，C2v(2)，Cs(1)，Cs(2)，Cs(3)。不同的是，在我們所有計算的Level中，是以Cs(3)為最穩定的結構。而其相對的所有可能角離步驟亦均是吸熱反應。（如：LiNa2OH→Na+LiNaOH △H=+12.72 Kcal/mol at MP4/6-311++G**//6-31G*+ZPEX0.9）。以熱力學的觀點，此兩種分子均是可能穩定存在的（thermodynamically stable)，而原子間的斥力能(nuclear repulsion energy)是決定分子穩定的最主要原因。

The structure and energetics of mixed hypermetalated hydrogen oxides, Li2NaOH and LiNa2OH, were studied by ab initio theoretical calculation. There exists five equilibrium geometries for each complex. In all levels of calculation the global minimum structure for Li2NaOH is C2v(1). The dissociation energies to all possible products were also calculated. Li2NaOH→Na+Li2OH △H=+25.33Kcal/mol (at MP4/6-311++G**//6-31G*+ZPE scaled by 0.9). To all other dissociation processes the reactions are highly endotherimic. Simlar procedures were studied as well for LiNa2OH. The global minimum structure for LiNa2OH gives rise to Cs(2). It is also endothermic to all possible dissociation paths.LiNa2OH→Na+LiNaOH △H=+12.72 Kcal/mol (at MP4/6-311++G**//6-31G*+ZPE scanled by 0.9). Nuclear repulsion energy is considered to be crucial in the energetics of the structures. The distribution of electron density and bonding properties for these equilibrium structures are analzed as well.