Publication: Quantum structuring of 4He atoms around ionic dopants: energetics of LI+, NA+ and K+ from stochastic calculations
Program
KU-Authors
KU Authors
Co-Authors
Coccia, Emanuele
Bodo, Enrico
Marinetti, Fabio
Gianturco, Francesco A.
Yurtsever, Mine
Yıldırım, Erol
Advisor
Publication Date
Language
English
Type
Journal Title
Journal ISSN
Volume Title
Abstract
Quantum variational and diffusion Monte Carlo (VMC, DMC) calcula¬tions are carried out using accurate, ab initio interaction potentials for alkali metal ions doping small4He clusters. The results for Li+, Na+ and K+ with clusters up to n = 16 reveal an interesting interplay between ionic forces and He–He interactions when driving the spatial delocal¬ization of the solvating helium adatoms which form the initial snowball structures within the larger droplets.
Source:
Latest Advances in Atomic Cluster Collisions: Structure and Dynamics from the Nuclear to the Biological Scale
Publisher:
Imperial College Press
Keywords:
Subject
Chemistry