Pseudo Jahn−Teller Origin of the Proton Tunneling in Zundel Cation Containing Water Clusters

The pseudo Jahn–Teller (PJT) origin of the proton transfer barrier in the Zundel cation at different O–O distances and in an H5O2+(H2O)4 cluster is revealed by means of ab initio calculations of their electronic structures and the adiabatic potential energy curves. The vibronic constants in this approach were estimated by fitting the ab initio calculated adiabatic potential to its analytical expression. It is shown also that the high-symmetry nuclear configurations ofproton-centered water clusters of the type H+(H2O)n (n = 6, 4, 3) are unstable with respect to the low-symmetry nuclear distortions leading to forming the dihydronium cation H5O2+ and the appropriate number of water molecules: H2n + 1On+ → (n – 2)H2O + H5O2+. The reason for this instability and the subsequent decay is the PJT coupling between the ground and excited electronic states.

Predissociation resonances and accurate ab initio calculations of dication HF2+

Highly accurate adiabatic potential curves of the 36 electronic states of the HF2+ dication by MRCI calculations. Panels (a), (b) and (c) correspond to the 16 singlet, 15 triplet and 4 quintet states, respectively. The nine bound states are highlighted and given in panel (d).

Global accurate diabatic potential surfaces for the reaction H + Li2

The adiabatic potential energies for the lowest three states of a Li2H system are calculated with a high level ab initio method (MCSCF/MRCI) with a large basis set.

Accurate global adiabatic potential energy surfaces for three low-lying electronic states of AlH2 free radicals

In order to obtain the all-round molecular properties of AlH2 system and the dynamical characteristics of Al + H2 (v = 0, j = 0) → H + AlH reaction, three significant potential energy surfaces of AlH2 (X2A1, 2B1 and 2B2) are constructed for the first time.

Non-adiabatic dynamics studies of the H(2S) + LiH(X1Σ+) reaction by time-dependent wave packet method

The two depletion channels of the H(2S) + LiH(X1Σ+) reaction are studied based on the adiabatic potential energy surfaces.