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- W2141694089 abstract "The Kratzer pseudopotential is applied to two center chemical systems. The resulting energy expressions are formally consistent with those obtained from standard semi-empirical quantum mechanical procedures. The advantages of the Kratzer expressions however are: (a) the validity of the Pauling—Sherman approximation for the resonance integral can be demonstrated; (b) one-electron energies are redefined unambiguously; (c) the equilibrium values of the coefficients a and b in the wave equation ψ A B = a ψ A + b ψ B are directly obtained as a function of these one-electron energies (diagonal matrix elements); (d) the empirical Pauling bond energy equation is reproduced in the first pproximation; (e) the electronegativity-equalization principle of Sanderson is shown to be completely equivalent with the final result of a variational treatment in semi-empirical quantum-mechanical methods. A stringent spectroscopic confirmation is provided by the theoretical reproduction of a lower order spectroscopic constant for a variety of 38 diatomics. These results are in favour of an anti-PPP method, of which the basis is algebraically related to the usual PPP method. A new expression is derived for the critical distance, determining the ionic-covalent crossing point." @default.
- W2141694089 created "2016-06-24" @default.
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- W2141694089 date "1984-05-01" @default.
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- W2141694089 title "A new application of the Kratzer pseudopotential in theoretical chemistry" @default.
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- W2141694089 doi "https://doi.org/10.1016/0166-1280(84)80137-2" @default.
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