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Improved interaction potential for alkali halide molecules
Author(s) -
Mohammad S. Noor
Publication year - 1979
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.560150619
Subject(s) - anharmonicity , diatomic molecule , chemistry , halide , alkali metal , potential energy , coupling constant , ionic bonding , dissociation (chemistry) , molecule , atomic physics , bond dissociation energy , quantum , computational chemistry , ion , quantum mechanics , physics , inorganic chemistry , organic chemistry
An improved interaction potential has been devised for diatomic alkali halide molecules. This potential, in addition to similar attraction terms as in the Rittner potential, includes a new exponential for the short‐range repulsion. The constant m in the exponential is seen to be well expressible in terms of the parameters of the Rittner potential. The new potential is also correlated with different properties, as for example, effective charges, effective radii, effective principal quantum numbers, etc., of the combining ions. Various spectroscopic constants, viz., the ionic dissociation energy D i , the vibrational–rotational coupling constant α e , the vibrational anharmonicity constant ω e x e , as well as two second‐order spectroscopic constants γ e and β e have been calculated for this and for the Rittner potential. From comparisons between these two potentials, the new one has been observed better than the other.