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Theoretical modeling of sodium chloride and related systems. I. The interaction energies
Author(s) -
Laaksonen Aatto,
Corongiu Giorgina,
Clementi Enrico
Publication year - 1984
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.560260816
Subject(s) - dissociation (chemistry) , ionic bonding , chemistry , ion , sodium , bond dissociation energy , atomic physics , interaction energy , configuration interaction , range (aeronautics) , chemical physics , computational chemistry , molecule , physics , materials science , organic chemistry , composite material
Abstract Dissociation reactions of NaCl into the ionic and the neutral atomic states and the interactions Na + ‐Na + and Cl − ‐Cl − of the like ions are investigated quantum mechanically at the configuration interaction level of approximation. Data including the calculated total equilibrium energies, dissociation energies, and bond distances are reported together with the tabulated interaction energies at a wide range of nuclear separations.