Understanding energy transfer in atom-molecule interactions is essential for exploring and controlling molecular reaction dynamics. In this work, an
ab initio
potential energy surface for the CO(
X
1
Σ
+
)-He system was calculated at the coupled-cluster singles, doubles, and perturbative triples level, CCSD(...
Yi-Pin Hu, Di Liu, Qing-Hui Wei et al.· Chinese Physics B· 0 citations
CH+ is an important reactive molecular ion in the interstellar medium with photodissociation properties that are essential for understanding its formation and destruction in UV-irradiated environments. In this work, high-level MRCI+Q calculations were performed for 18 singlet and triplet states correlating with the six...
Di Liu, Qing-Hui Wei, Hans Ågren et al.· Journal of Chemical Physics· 0 citations
Planar boron clusters often display π-bonding patterns analogous to those found in aromatic hydrocarbons, making them intriguing inorganic counterparts of classical hydrocarbon systems. Herein, we report zinc-group element-stabilized boron analogues of the cyclopropenyl cation (C3H3+), formulated as M3B3+ (M = Zn, Cd...
Xiao-Han Yin, Yu-Le Dou, Bing Yan et al.· Journal of Physical Chemistr...· 0 citations
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