Browsing Computational Sciences-Research Publications by Subject "Covalent bond"
Now showing items 1-1 of 1
-
Disruptive influence of the host cage C60 on the guest He�H+ bond and bonding in H3+
(Elsevier B.V., 2021-07-13)Although a helium atom prefers to stay at the centre of a fullerene (C60) cage and a proton binds with one of the carbon atoms from inside, DFT(MN15)/cc-pVTZ and DLPNO-MP2/def2-TZVP calculations show that the helium atom ...