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Ab initio study of the ground and excited states of LiNe
Author(s) -
Sadlej Joanna,
Edwards W. Daniel
Publication year - 1993
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.560480865
Subject(s) - excited state , pseudopotential , intermolecular force , ground state , ab initio , chemistry , atomic physics , ab initio quantum chemistry methods , perturbation theory (quantum mechanics) , molecular physics , physics , molecule , quantum mechanics , organic chemistry
The intermolecular potentials for the X 2 Σ and A 2 Π states of Li … Ne were studied by a variety of multiconfiguration, single configuration and perturbation methods ( CASPT 2). The A 2 Π excited state was calculated to have a well depth of 214 cm −1 at an internuclear spearation of 2.26 Å ( ACPF ) in excellent agreement with the 224 cm −1 derived from experimental data. A smaller well of 15.8 cm −1 was found for the X 2 Σ ground state at an intermolecular separation of 5.28 Å ( ACPF ). These results are in better agreement with experimental results than the previously reported pseudopotential calculations. The comparison of CI calculations with CASPT 2 results shows that the latter is able to give good results for interacting systems. © 1993 John Wiley & Sons, Inc.