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Pseudopotential investigation of some alkali metal molecules
Author(s) -
TamássyLentei I.,
DerecskeiKovács Á.
Publication year - 1989
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.560360311
Subject(s) - pseudopotential , alkali metal , chemistry , ground state , bond dissociation energy , atomic physics , ionization energy , wave function , ionization , dissociation (chemistry) , molecule , electron , metal , hydride , physics , ion , quantum mechanics , organic chemistry
The effect of electron correlation on the results of pseudopotential calculations was examined using a simple analytical semiempirical pseudopotential and a correlated floating‐type one‐center wave function. Investigations were performed for the XH alkali metal hydride molecules (X Na, K, Rb, Cs). The inclusion of the electron correlation in the ground state proved important for the calculation of the dissociation and ionization energies, but it is less significant for the determination of the equilibrium nuclear distances. The ground state potential energy curves are also determined.