Document Detail

Excited Li and Na in He(n): Influence of the dimer potential energy curves.
MedLine Citation:
PMID:  22443765     Owner:  NLM     Status:  Publisher    
The X(2)Σ ground and the A(2)Π and B(2)Σ first two excited states of Li-He and Na-He are determined using high level complete active space self-consistent field-multireference configuration interaction ab initio method. The obtained potentials differ from the ones proposed by Pascale [Phys. Rev. A 28, 632 (1983)], more strongly for the ground than for the excited states. Quantum diffusion Monte Carlo studies of small Li(∗)He(n) and Na(∗)He(n) with n ≤ 5 are performed using a diatomics-in-molecule approach to model the non-pair additive interaction potential. The sensitivity of our results to the A(2)Π and B(2)Σ potentials used is assessed by an analysis of the structure and of the energetics of the clusters. For these small clusters, the physical conclusions are essentially independent of the diatomic curves employed.
David Dell'angelo; Grégoire Guillon; Alexandra Viel
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Publication Detail:
Journal Detail:
Title:  The Journal of chemical physics     Volume:  136     ISSN:  1089-7690     ISO Abbreviation:  -     Publication Date:  2012 Mar 
Date Detail:
Created Date:  2012-3-26     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  0375360     Medline TA:  J Chem Phys     Country:  -    
Other Details:
Languages:  ENG     Pagination:  114308     Citation Subset:  -    
Institut de Physique de Rennes, UMR 6251, CNRS & Université de Rennes 1, F-35042 Rennes, France.
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