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3 Polish Journal of Chemistry

3 1998

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Radius of convergence of the Amos-Musher intermolcular perturbation theory for the hydrogen molecule ground state

Adams W.H.

Polish Journal of Chemistry

1998

Vol. 72, nr 7S

1421-1431

We have approximately determined the radius of convergence of the Amos-Musher perturbation theory applied to the hydrogen molecule at nuclear separations ranging from 3 to 12 bohr. We have done this by approximately locating for the lowest eigenvalue of the Amos-Musher Hamiltonian those branch points which are closest to the center about which the perturbation expansion is developed. Using the same method and basis set we have also located the branch points of the Polarization Approximation applied to H2 and obtined results in good agreement with the accurate values found a few years ago by Cwiok, Jeziorski, Kołos, et al. We find that the radius of convergence of the Amos-Musher theory increases from 1.7 times as large as that of the Polarization Approximation at 3 bohr to twice as large at 8 to 12 bohr. This shows that the Amos Musher theory differs fumdamantally from the Polarization Approximation.

Full Cl calculations of magnetic properties of the H2 molecule in the B(1)Sigma(+)-u state

Helgaker T., Jaszuński M., Ruud K.

Polish Journal of Chemistry

1998

Vol. 72, nr 7S

1405-1410

The magnetizability, the g-factor, the NMR shielding constant and the spin-rotation constant of the hydrogen molecule in the B(1)Sigma(+)-u state are studied in the full Configuration Interaction (full Cl, FCI) approach. A GIAO orbital basis is used to ensure gauge-origin independence of the computed properties. Their dependence on basis set and internuclear distance is analysed. Our results for the magnetizability confirm that this excited state of H2 is paramagnetic. The paramagnetism of this state is also reflected by the values of the other properties.

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.