TY - JOUR
T1 - Theoretical Study on the Interaction Potential and Bound States of the Ne-Beh Complex
AU - Zhang , Chun-Zao
AU - Wang , Zhong-Quan
JO - Journal of Atomic and Molecular Sciences
VL - 3
SP - 247
EP - 254
PY - 2011
DA - 2011/02
SN - 2
DO - http://doi.org/10.4208/jams.102110.111410a
UR - https://global-sci.org/intro/article_detail/jams/8152.html
KW - molecular spectroscopy, van der Walls, CCSD(T), bound states.
AB - <p style="text-align: justify;">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.</p>