Open AccessExcited Li and Na in Hen: Influence of the dimer potential energy curves
Author(s) -
David Dell’Angelo,
Grégoire Guillon,
Alexandra Viel
Publication year - 2012
Publication title -
the journal of chemical physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.071
H-Index - 357
eISSN - 1089-7690
pISSN - 0021-9606
DOI - 10.1063/1.3693766
Subject(s) - diatomic molecule , excited state , potential energy , atomic physics , ab initio , complete active space , chemistry , configuration interaction , dimer , ab initio quantum chemistry methods , diffusion monte carlo , quantum monte carlo , multireference configuration interaction , pair potential , molecule , molecular physics , monte carlo method , physics , quantum mechanics , molecular orbital , hybrid monte carlo , statistics , mathematics , organic chemistry , markov chain monte carlo
International audienceThe 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
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