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A boundary condition determined wave function for the H2 (X(1)Sigma-g) molecule

Kleinekathoefer U., Patil S.H., Tang K.T., Toennies J.P.

Polish Journal of Chemistry

1998

Vol. 72, nr 7S

1361-1375

Two relatively simple non-variational wave functions for two electron diatomic molecules are proposed. the electron-electron cusp conditions is satified rigorously by a correlation function which has the correct behaviour for r-12--- 0 and r-12 ---infinity. The electron-nucleus cusp conditions are also rigorously satisfied by the proposed functional forms of the wave functions. The parameters are chosen to match the asymptotic conditions in two different approximations. Both wave functions yield very good energies for chemical bond. This demonstrates that these local conditions have a big effect on the wave function.