A new ab initio potential energy surface for the NeCO complex with the vibrational coordinate dependence.
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.
Department of Physics, Huainan Normal University, Huainan 232001, People's Republic of China. wlxit@hnnu.edu.cn
Zhongquan
Z
Wang
Eryin
E
Feng
Haijun
H
Yu
Chunzao
C
Zhang
Jianming
J
Du
D002248:Carbon Monoxide / Q000737:chemistry*; D009356:Neon / Q000737:chemistry*; D011789:Quantum Theory; D013499:Surface Properties; D014732:Vibration
D009356:Neon; D002248:Carbon Monoxide
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