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Full configuration interaction pseudopotential determination of the ground‐state potential energy curves of Li 2 and LiH
Author(s) -
Maniero Angelo M.,
Acioli Paulo H.
Publication year - 2005
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20593
Subject(s) - pseudopotential , ground state , rydberg formula , configuration interaction , potential energy , chemistry , atomic physics , full configuration interaction , energy (signal processing) , physics , quantum mechanics , excited state , ion , ionization
A full configuration interaction (CI) with a norm‐conserving pseudopotential procedure to determine potential energy surfaces is proposed. Analysis of the potentiality and the possible sources of inaccuracies of the methodology is given in terms of its application to the generation of the ground‐state potential energy curves of the LiH and Li 2 molecules. The vibrational energy levels were obtained using the discrete variable representation. The agreement between our results and those from Rydberg–Klein–Ress‐derived potentials is very good. The extension of this procedure to larger systems is straightforward. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005