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Molecular screening and spectroscopic constants
Author(s) -
Thompson Jess,
Povich Michael,
Musulin Boris
Publication year - 2009
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.560040715
Subject(s) - exponent , atomic physics , energy (signal processing) , chemistry , electron , molecular orbital , computational chemistry , physics , molecule , quantum mechanics , philosophy , linguistics
The use of a semi‐empirically determined orbital exponent is investigated in a 4‐electron energy calculation of LiH. The results are compared to those of a 2‐electron calculation by the same semi‐empirical method. Selected spectroscopic constants are also calculated from the energy dependence upon internuclear distance. The semi‐empirical method is found to essentially reproduce the total energy within the limitations of the approximation framework which is used. The method is not as successful in predicting the spectroscopic constants.