We propose a new potential energy surface for the N–NO complex, which encompasses the normal mode for the antisymmetric stretching coordinate of NO. The interaction potential energies were obtained at the explicitly correlated coupled cluster with single, double, and perturbative triple excitations [CCSD(T)-F12a] level with aug-cc-pVTZ basis set plus mid-bond functions. Four-dimensional vibrationally averaged potentials with NO in the ground and excited states were generated through integration over the coordinate. Both potentials exhibit two equivalent skew -shaped global minima. The rovibrational energies were calculated by employing the radial discrete variable representation/angular finite basis representation approach. The determined fundamental band origin shift of the infrared spectra in the NO region, transition frequencies and rotational constants are all consistent with the experimental values.

中文翻译：

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N2-N2O 复合物的新从头算势能表面和振动光谱

我们为 N-NO 复合物提出了一个新的势能表面，其中包含 NO 反对称伸缩坐标的正常模式。相互作用势能是在具有单、双和微扰三重激发[CCSD(T)-F12a]水平的显式相关耦合簇上获得的，具有aug-cc-pVTZ基组加上中键函数。通过坐标积分生成 NO 处于基态和激发态的四维振动平均电势。两种势均表现出两个等效的斜形全局最小值。采用径向离散变量表示/角度有限基表示方法计算旋转能量。确定的NO区红外光谱基带原点位移、跃迁频率和旋转常数均与实验值一致。