The accurate potential energy surface of magnesium monohydroxide, MgOH, in its ground electronic state $\tilde{X}{}^2{\Sigma }^{+}$ has been determined from ab initio calculations using the coupled-cluster approach in conjunction with the correlation-consistent basis sets up to septuple-zeta quality. The core-electron correlation, higher-order electron correlation, scalar relativistic, and adiabatic effects were taken into account. The equilibrium configuration of the MgOH molecule was confirmed to be linear, although with the bending potential energy function being very flat near the minimum. The vibration–rotation-spin energy levels of the MgOH, MgOD, ²⁵MgOH, and ²⁶MgOH isotopologues were predicted using a variational approach. The spectroscopic constants of these isotopologues were determined to high accuracy.

一氢氧化镁 (MgOH) 基电子态的精确势能面$\stackrel{～}{X}{}^2{\Sigma }^{+}$是使用耦合聚类方法结合相关一致基础设置从头开始计算来确定的，以达到七重 zeta 质量。考虑了核心电子关联、高阶电子关联、标量相对论和绝热效应。尽管弯曲势能函数在最小值附近非常平坦，但 MgOH 分子的平衡构型被证实是线性的。使用变分方法预测了MgOH、MgOD、 ²⁵ MgOH 和^{26 MgOH 同位素体}的振动-旋转-自旋能级。这些同位素体的光谱常数被高精度测定。