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Generalized 1/Z expansion for heteronuclear molecules
Author(s) -
Pucci R.,
March N. H.
Publication year - 1986
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.560290431
Subject(s) - heteronuclear molecule , homonuclear molecule , diatomic molecule , series (stratigraphy) , chemistry , polyatomic ion , atomic physics , molecule , bond length , physics , computational chemistry , quantum mechanics , paleontology , biology
We have first studied empirical regularities in various series of heteronuclear diatomic molecules between the energy E , the total number of electrons N , the equilibrium distance R e and Z̄ = (Z 1 Z 2 ) 1/2 where Z 1 e and Z 2 e are the nuclear charges in the diatom. In particular, for various alkali halide series, R e 2 | E |/ N 5/3 is shown to correlate rather simply with Z̄ R e 3 . Some theoretical basis is afforded by generalizing the 1/ Z expansion used early by the writers in work on homonuclear diatomics. Finally, when Z 2 /Z 1 → ∞, a model is presented which predicts a finite asymptotic bond length and this prediction is confronted with available experimental data for both heteronuclear diatoms and for the polyatomic series CH 4 to SnH 4 .