Theoretical study of the structure and stability of He-K2+(X2Σ+g) van der Waals complex

Modelling interactions of cationic dimers in He droplets: microsolvation trends in HenK2+ clusters

“…Table 2 list the interaction energies of the He-K 2 + ( 2 S + g ) complex along the minimum energy path for different angular orientations of the He atom computed by the present MRCI+Q, RKHS PES and previously reported studies. 46,47 One can see that RKHS PES describes the He-K 2 + interaction in excellent agreement with the MRCI+Q data, with an overall average difference of 0.04 cm À1 . Also comparison with the previously reported values 46,47 shows some significant differences along all angular orientations.…”

“…46,47 One can see that RKHS PES describes the He-K 2 + interaction in excellent agreement with the MRCI+Q data, with an overall average difference of 0.04 cm À1 . Also comparison with the previously reported values 46,47 shows some significant differences along all angular orientations.…”

“…them exploring the lighter alkali dimer cationic complexes, 10,[46][47][48] indicating critical dependence on the minor details of the interaction potential, and computational difficulties for carrying out modern quantum chemistry computations in weakly interacting heavy-atom-containing molecular systems. Moreover, recently high-resolution mass spectra of the lighter Na 2 + and K 2 + alkali dimers in He n clusters have been obtained by electron ionization of doped He droplets.…”