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Ab initio study of the ground and first excited state of LiAr
Author(s) -
Sadlej Joanna,
Edwards W. Daniel
Publication year - 1995
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.560530604
Subject(s) - excited state , pseudopotential , intermolecular force , ab initio , ground state , chemistry , atomic physics , ab initio quantum chemistry methods , perturbation theory (quantum mechanics) , perturbation (astronomy) , physics , molecule , quantum mechanics , organic chemistry
The intermolecular potentials for the X 2 σ and A 2 Π states of Li… Ar 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 811 cm −1 at an internuclear separation of 2.59 Å, in excellent agreement with the 810 cm −1 derived from experimental data. A smaller well of 77 cm −1 was found for the X 2 σ ground state at an intermolecular separation of 4.8 Å. These results are in better agreement with experimental results than were the previously reported pseudopotential calculations. The comparison of CI calculation with the CAPST 2 results shows that the latter is able to give good results for interacting metal–rare gas systems. © 1995 John Wiley & Sons, Inc.