具有振动坐标相关性的 NeCO 配合物的从头算新势能面。
A new ab initio potential energy surface for the NeCO complex with the vibrational coordinate dependence.
机构信息
Department of Physics, Huainan Normal University, Huainan 232001, People's Republic of China.
出版信息
J Chem Phys. 2011 Jan 14;134(2):024320. doi: 10.1063/1.3517313.
A new high quality three-dimensional potential energy surface for the Ne-CO van der Waals complex is developed using the CCSD(T) method and avqz∕avqz+33221 basis set. The ab initio calculation is performed in a total of 1365 configurations with supermolecule method. There is a single global minimum located in a nearly T-shaped geometry. The global minimum energy is -49.4090 cm(-1) at R(e)=6.40a(0) and θ(e)=82.5(∘) for V(00). Using the three-dimensional potential energy surface, we have calculated bound rovibrational energy levels up to J = 10 including the Coriolis coupling terms. Compared with the experimental transition frequencies, the theoretical results are in good agreement with the experimental results.
利用 CCSD(T)方法和 avqz∕avqz+33221 基组，为 Ne-CO 范德华配合物开发了一个新的高质量三维势能面。使用超分子方法在总共 1365 种构型中进行了从头计算。在几乎 T 形几何形状中存在单个全局最小值。对于 V(00)，全局最低能量为 -49.4090 cm(-1)，在 R(e)=6.40a(0)和 θ(e)=82.5(∘)处。使用三维势能面，我们已经计算了包括科里奥利耦合项在内的高达 J = 10 的束缚转动能级。与实验跃迁频率相比，理论结果与实验结果吻合良好。
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