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The first two-dimensional potential energy surface for the Ne-BeH van der Waals interaction is calculated by the single and double excitation coupled-cluster theory with noniterative treatment of triple excitations [CCSD(T)]. Mixed basis sets, aug-cc-pVQZ for the Be, H and Ne atom, with an additional ($3s3p2d1f1g$) set of midbond functions are used. There is a single global minimum at $R_e=6.95 a_0$ and $\theta_e=72.5^\circ$ with well depth -34.43607 $cm^{-1}.$ Based on the potential, the rovibrational energy level structure of the Ne-BeH complex is also investigated.
}, issn = {2079-7346}, doi = {https://doi.org/10.4208/jams.102110.111410a}, url = {http://global-sci.org/intro/article_detail/jams/8152.html} }The first two-dimensional potential energy surface for the Ne-BeH van der Waals interaction is calculated by the single and double excitation coupled-cluster theory with noniterative treatment of triple excitations [CCSD(T)]. Mixed basis sets, aug-cc-pVQZ for the Be, H and Ne atom, with an additional ($3s3p2d1f1g$) set of midbond functions are used. There is a single global minimum at $R_e=6.95 a_0$ and $\theta_e=72.5^\circ$ with well depth -34.43607 $cm^{-1}.$ Based on the potential, the rovibrational energy level structure of the Ne-BeH complex is also investigated.