NONEMPIRICAL MOLECULAR ORBITAL THEORY FROM MOLECULAR HARTREE-FOCK THEORY

Nonempirical Molecular Orbital Theory from Molecular Hartree-fock Theory.

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Extended Huckel Theory and Molecular Hartree-fock Scf Theory.

In the past several years a wide variety of molecules has been studied by means of the extended Htickel theory, which explicitly includes all overlaps between atomic orbitals and systematic guesses for the elements of the Hamiltonian matrix.1 These studies, in spite of their very approximate nature, have yielded a wealth of chemical information in terms of eigenvalues and eigenvectors: charge d...

Hartree-Fock Theory for Double Condensates

We present the first theoretical treatment that accounts in detail for a recent observation of overlapping Bose-Einstein condensates of two different 87Rb hyperfine states [C. J. Myatt et al., Phys. Rev. Lett. 78, 586 (1997)]. Despite the complicated geometry, we have completed a threedimensional Hartree-Fock calculation for the coupled condensates. The calculation explains a number of its key ...

The Hartree-Fock Theory for Coulomb Systems

For neutral atoms and molecules and positive ions and radicals, we prove the existence of solutions of the Hartree-Fock equations which minimize the Hartree-Fock energy. We establish some properties of the solutions including exponential falloff.

Ab initio molecular orbital theory