アクチノイド(An=Ac,Cm,Lr)とランタノイド(Ln=La,Gd,Lu)の3価イオンと水、およびアンモニア分子との錯体に対して4成分の相対論的分子軌道計算を行い、イオン-配位子間距離、安定化エネルギー、Mulliken密度等を求めた。結果の整理では、水とアンモニアの違いも議論する。

Four-component relativistic calculations were performed on the mono-aqua and mono-ammine complexes of trivalent actinoid (An=Ac,Cm,Lr) and lanthanoid (Ln=La,Gd,Lu) ions. Metal-ligand distance, stabilization energy, and Mulliken population were evaluated in a systematic manner. Difference between water and ammonia as the ligands was addressed.