Minimum basis wavefunctions for water
Molecular orbital wave functions for water molecule, using minimum set of Slater orbitals
Merrifield, D. P.↗
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Theoretical study of the 1 sigma plus, 3 sigma plus, 3 pi, 1 pi states of NaLi and the 2 sigma plus state of NaLi/plus/
NaLi molecular and ionic electronic states, discussing valence formulation, Hartree-Fock calculations, wave functions, excited state potential, etc
Bertoncini, P. J.↗
Inclusion of higher-state couplings in a multi- state impact-parameter treatment of heavy- particle collisions
Multistate impact parameter treatment of heavy particle collisions modified to include higher state couplings for electronic wave functions
Flannery, M. R.↗
Microscopic coupled-channel study of inelastic proton scattering from Ne 20
Coupled channel calculation of inelastic proton scattering from Ne 20 using Hartree-Fock wave functions
Ascuitto, R. J.↗
Electronic wavefunctions for atoms. III
Electronic wave functions for atoms from atomic configuration-interaction /CI/ expansion for open shell states
Bunge, A.↗
Surface adsorption of light gas atoms
Light gas atoms adsorption on solid surfaces, calculating wave function, energy, mobility, sticking coefficient, etc
Hollenbach, D.↗
The stability of motion in a periodic cubic force field
Motion stability in periodic cubic force field, using nonliner differential equation integration with time periodic square wave function and Jacobian table
Bartlett, J. H.↗
Determination of molecular properties by the method of moments
Method of moments for determining wave functions used in calculating molecular properties
Epstein, S. T.↗
A density matrix approach to multiconfiguration calculations
Determination of density matrix components for multiconfiguration wave functions and Hamiltonian interaction matrices
Harriman, J. E.↗
Theory of reactive scattering. 6: Volterra equation formalism for coupled channel amplitude densities and modified wavefunctions
Volterra equation for coupled channel amplitude densities and modified wave functions
Kouri, D. J.↗
Properties of image-potential-induced surface states of insulators
Wave functions of image potential induced surface states of insulators
Cole, M. W.↗
An efficient method of energy projection
Nucleus energy spectra projection from Hartree- Fock intrinsic wave functions model space, using coupled orbital matrix elements
Braley, R. C.↗
A density matrix approach to multiconfiguration calculations
Density matrix components for multiconfiguration wave functions, constructing N electron /spin free/ Hamiltonian configuration interaction matrix
Harriman, J. E.↗
A development of the WKB approximation by use of transformations
WKB wave functions for one dimensional nonrelativistic problems by simple transformation derivation, solving by application of Liouville substitution to Schroedinger equation
Engelke, R.↗
Energy levels and transition probabilities for highly ionized atoms in the B I isoelectronic sequence
Hartree-Fock energy levels, transition probabilities and wave functions for highly ionized atoms in B I isoelectronic sequences, including spin-orbit interactions
Shamey, L. J.↗
Transition probabilities for Ar I
Transition probabilities for Ar I, using Coulomb approximation values of radial wave function integral
Chen, C. J.↗
Radioactive transitions in the helium isoelectronic sequence
The principles of the atomic spectrum theory are used to quantitatively analyze radiation transitions in two-electron helium-like atomic systems. Quantum theoretical methods, describing absorption and emission of a single photon in a radiative transition between two stationary states of an atomic system, reproduced the energy level diagram for the low lying states of helium. Reliable values are obtained from accurate variationally determined two-electron nonrelativistic wave functions for radiative transition probabilities of 2 3p states in the helium isoelectric sequence, and for the 2 1s and 2 3s1 states of the helium sequence.
Dalgarno, A.↗
D autoionization states of He and ionic H
Positions of the lowest 1,3De autoionization states of He and H(-) below the n = 2 level of the He(+) and H were calculated variationally, using Feshbach's Q-operator formalism. The trial wave function is of the Hylleraas-type with appropriate angular momentum factors. The widths and the shifts of the states have also been calculated. The shifts are found to be positive for all the states calculated here. The results with 112 terms for most states are lower than any previously calculated. The calculated lowest autoionization states of the He and H(-) (relative to the ground states of He and H respectively) are 59.902 eV and 10.1185 eV, in good agreement with the observed values of 59.9 eV and 10.13 + or 0.015 eV.
Bhatia, A. K.↗