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Extended hückel β parameters applied to diatomic molecules
Author(s) -
Engelke Sandra Z.,
Beckel Charles L.
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.560080825
Subject(s) - diatomic molecule , helmholtz free energy , atom (system on chip) , computational chemistry , invariant (physics) , chemistry , molecule , atomic physics , statistical physics , physics , thermodynamics , quantum mechanics , computer science , embedded system
Atom‐atom separations predicted by extended Hückel theory using four β parameter approximations are compared for 15 diatomic molecules. Equilibrium separations R R determined from a new proposed formula for the β parameter are compared with R R resulting from the Mulliken‐Wolfsberg‐Helmholtz, Cusachs, and Jug β formulas. Results show that the new β is best in its prediction of R e . The new formula has the required property of yielding rotationally invariant results.