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Abstract
�A�N�`�m�C�h(An=Ac,Cm,Lr)�ƃ����^�m�C�h(Ln=La,Gd,Lu)��3���C�I���Ɛ��A����уA�����j�A���q�Ƃ̍��̂ɑ���4�����̑��Θ_�I���q�O���v�Z���s���A�C�I��-�z�ʎq�ԋ����A���艻�G�l���M�[�AMulliken���x�������߂��B���ʂ̐����ł́A���ƃA�����j�A�̈Ⴂ���c�_����B
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.