The weakly bound Ar-N2O complex: A new potential energy surface and microwave spectrum

Unusual Dynamics and Vibrational Fingerprints of van der Waals Dimers Formed by Linear Molecules and Rare-Gas Atoms

“…IRC computations performed at the uTZ MP2 level aided in connecting the minima to the TSs. The results of our extensive analysis agree with earlier findings, ,,,,,,,,,, in the sense that the main structural changes are due to (i) the mobility of H + in the charged dimers and (ii) the internal rotation of the Rg atom in both the neutral and the charged species.…”

“…The results of this analysis are depicted in Figures 10 and S26−S38, suggesting that the 4D e / 3D e and 2D e models always produce density peaks around the linear TSs (note the reversed scale employed for the blue curves in Figure 10c,f). Therefore, it is quite surprising that no s u c h o b s e r v a t i o n w a s m a d e i n p r e v i o u s studies, 30,40,49,61,[69][70][71]76 where 2D models were utilized to deduce vibrational states for CO 2 •Ar, OCS•Ar, N 2 O•Ne, and N 2 O•Ar.…”

“…Examining the solvation of neutral polyatomic linear molecules, such as CO 2 , CS 2 , OCS, N 2 O, HCN, C 2 H 2 , and CNCCH by rare-gas atoms, Rg = He, Ne, Ar, Kr, and Xe, is certainly not a new research topic; a significant amount of structural and spectroscopic information has been gathered for these systems, both via experimental and computational means. – Many experimental investigations focusing on the interactions of CO 2 , OCS, ,, and N 2 O with bosonic 4 He atoms have been conducted to understand the so-called microscopic superfluidity phenomenon. , This effect may also be present in charged species, though it has not been probed experimentally.…”