Abstract
AbstractIn a recent communication (Angew. Chem. Int. Ed. 2024, 63, e202317312), Kalita et al. studied In4H+ system within the frame of single‐reference approximation (SRA) and found that the global energy minimum (1 a) adopted the singlet state and a planar tetracoordinate hydrogen (ptH), while the second lowest isomer (1 b) located 3.0 kcal/mol above 1 a and adopted the triplet state as well as non‐planar structure with a quasi‐ptH. They assessed the reliability of SRA by checking the T1‐diagnostic values of coupled cluster calculations. However, according to our multi‐configurational second‐order perturbation theory calculations at the CASPT2(12,13)/aug‐cc‐pVQZ (aug‐cc‐pVQZ‐PP for In) level, both 1 a and 1 b exhibit obvious multi‐referential characters, as reflected by their largest reference coefficients of 0.928 (86.1 %) and 0.938 (88.0 %), respectively. Moreover, 1 b is 5.05 kcal/mol lower than 1 a at this level, that is, what can be observed in In4H+ system is the quasi‐ptH.
Sign-in/Register to access full text options 
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
