Potential Energy Surface and Bound States of Ne–Li2+(X2Σg+) van der Waals Complex Based on Ab Initio Calculations
Nesrine Mabrouk,
Jamila Dhiflaoui,
Samah Saidi
et al.
Abstract:Theoretical studies of the potential energy surface and
vibrational
bound states calculations were performed for the ground state of the
Ne–Li2
+(X
2Σg
+) van der Waals (vdW) complex. The
intermolecular interactions were investigated by using an accurate
monoconfigurational RCCSD(T) method and large basis
sets (aug-cc-pVnZ, n = T, Q, 5), extrapolated to
the complete basis set (CBS) limit. In turn, the obtained raw data
from RCCSD(T)/CBS(Q5) calculations were numerically interpolated using
the Morse + vdW mo… Show more
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