Titlebook: Structure and Dynamics of Atoms and Molecules: Conceptual Trends; J. L. Calais,E. S. Kryachko Book 1995 Springer Science+Business Media Do

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Quantum Dynamics of Diatoms in External Fields,ic coupling between the states. The latter application involves multiple electronic states and the introduction of a quasi-diabatic basis. In each instance we use ab initio or experimentally determined potentials and dipoles.

Jubilation

Dimensional Scaling in Quantum Theory,so that extrapolation and interpolation of properties as a function of . becomes possible. Wave functions and energies at the physical dimension, . = 3, are found using a perturbation series based on the parameter 1/ ., and by interpolation between exactly-known solutions at . = 1 and . = ∞.

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Interregnum

The Work Formalism: A new Theory of Electronic Structure,ectron correlations in the approximate wavefunction is improved, as in going from the Hartree to Hartree-Fock to the Configuration-Interaction approximations, the energy too is improved. In each case a rigorous upper bound to the exact non-relativistic value is obtained, the bound improving with the wavefunction.

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Building A Bridge Between AB Initio and Semiempirical Theories of Molecular Electronic Structure, in the capabilities of ab initio electronic structure methods for accurately describing molecular electronic structure. Thus, ab initio electronic structure computer “packages” are now available to the general scientific community, and their usage is in a rapid stage of growth. While there is a con

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immunity

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