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A Configuration Interaction Study of the Electronic States of the Water
Evaluation of Molecular Integrals
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A. J. Freeman atomic basis atomic orbitals basis functions basis orbitals basis set binding energy Brillouin zone calculation Center Characters of Operations Chem configuration interaction crystal degeneracy determinants diatomic molecules energy bands energy levels exchange integral exp i(kx Fermi surface ferromagnetic G. F. Koster gallium Gallium Structure Hamiltonian Hartree-Fock Heitler-London I. B. M. Corporation ir/c irreducible representations J. C. Slater J. H. Wood Ky)y lattice M. P. Barnett matrix elements Mattheiss Member SSMTG molecular orbital Molecular Theory Group multiplet occupied bands parameter perturbation Phys Physics plane wave plane wave method point group present problem programs Quarterly Progress Report R. E. Watson R. K. Nesbet radial Research reversed spins scattering self-consistent field Solid-State and Molecular Solids space group SPIN ORBIT INTERACTION spin wave staff member Technical Report valence valence-bond values WATER MOLECULE wave functions wave vector x y z