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Dr. Mohammed S. Abu-Jafar Blog


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  • Wednesday, March 22, 1995
  • Multiperturbation approach to potential energy surfaces
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  • In Z-dependent perturbation theory, the lowest-order wave functions for a polyatomic molecule are

    not only independent of the nuclear charges, but also of the total number of nuclear centers and

    electrons in the molecule. The complexity of the problem is then determined by the highest order

    retained in the calculation. Choosing the simplest possible unperturbed Hamiltonian, we describe an

    n-electron, m-center polyatomic molecule as n ‘‘hydrogenic’’ electrons on a single center perturbed

    by electron–electron and electron–nucleus Coulomb interactions. With this H0 , the first-order wave

    function for any polyatomic molecule will be a sum of products of hydrogenic orbitals with either

    two-electron, one-center or one-electron, two-center first-order wave functions. These first-order

    wave functions are obtained from calculations on He-like and H2

    1-like systems. Similarly, the

    nth-order wave function decouples so that the most complex terms are just the nth-order wave

    functions of all the p-electron, q-center subsystems (p1q5n12) contained in the molecule. We

    illustrate applications of this method with some results, complete through third order in the energy,

    for H3

    1-like molecules. These are compared with accurate variational results available in the

    literature. We conclude that, through this order, this perturbation approach is capable of yielding

    results comparable in accuracy to variational calculations of moderate complexity. The ease and

    efficiency with which such results can be obtained suggests that this method would be useful for

    generating detailed potential energy surfaces for polyatomic molecules. © 1995 American Institute

    of Physics.

    J. Chem. Phys. ,Vol. 102 ,No. 12 ,  22 March 1995

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Mohammed Abu-Jafar
Computaional Condensed Matter Physics
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