The potential energy surface (PES) for the interaction between Li-2((1)Sigma(g)(+)) and He-4 has been computed earlier by using an accurate, post-Hartree-Fock quantum calculation for its ground electronic state and was presented in previous papers(1,2). Here we report a revised version of the same interaction that we have generated using instead an empirical approach that replaces the two-body contributions in the ab-initio potential with external estimates. We have repeated Diffusion Monte Carlo calculations to obtain the quantum ground states for the Li2Hen clusters already discussed in our previous paper(1) and we compare the two sets of find
The weak Li2-He Interaction Revisited: a combined ab-initio Empirical Modelling / Bodo, Enrico; Gianturco, Francesco Antonio; E., Yurtsever. - In: JOURNAL OF LOW TEMPERATURE PHYSICS. - ISSN 0022-2291. - STAMPA. - 138:(2005), pp. 259-264. [10.1007/s10909-005-1560-4]
The weak Li2-He Interaction Revisited: a combined ab-initio Empirical Modelling.
BODO, Enrico;GIANTURCO, Francesco Antonio;
2005
Abstract
The potential energy surface (PES) for the interaction between Li-2((1)Sigma(g)(+)) and He-4 has been computed earlier by using an accurate, post-Hartree-Fock quantum calculation for its ground electronic state and was presented in previous papers(1,2). Here we report a revised version of the same interaction that we have generated using instead an empirical approach that replaces the two-body contributions in the ab-initio potential with external estimates. We have repeated Diffusion Monte Carlo calculations to obtain the quantum ground states for the Li2Hen clusters already discussed in our previous paper(1) and we compare the two sets of findI documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
