MgNCは実験研究と理論研究の協力の元，星間で同定されたMgを含む初めての星間分子である．本研究では，MgNCとその異性体MgCN両分子の平衡構造付近およびその遷移状態のポテンシャルエネルギー曲面をその詳細に渡り，ACPF / [TZ3P+f(Mg),TZ2P+f(C, N)]計算により求めた．その3次元ポテンシャル曲面より得られる様々な分光学定数を実験値と比較しつつ報告する．

MgNC is the first Mg-bearing molecule identified in space through collaboration between the experimental [Kagi, et al] and theoretical [Hirano, et al] groups. We recalculated the detailed potential energy surfaces around the equilibrium structures for X ²(Sigma)⁺ MgNC and MgCN as well as its transition state by the ACPF method with core-valence correlations taken into account. Calculated various spectroscopic constants are compared with available experimentaldata.