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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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Approximate variation principle for calculating energies and wave functions in electron impact experiments
Excitation of hydrogen molecule from ground state to B and C electronic states by electron impact, using one-center wave functions of Huzinaga together with Born approximation
Generalization of Sternheimer potential to include wave functions involving spin in nonfactorable way, exhibiting approximate Hamiltonian
Conditions under which optimal wave functions satisfy various time-dependent Hellmann-Feynman theorems
Calculations of vibrational wave functions and excitation cross sections of carbon dioxide molecules, and infrared laser experiments
Heitler-London wave functions used to determine internuclear distance and velocity of electron exchange in H-H collisions
Projected Hartree-Fock energy spectra using basis wave functions with harmonic oscillator and Wood-Saxon radial dependence
Variational wave functions of 2 P states of helium isoelectronic series, finding isotope shifts
Renormalizing approximate wave functions so that amplitude is correct by means of matrix, with applications to Born approximation
Integration scheme for variational r sub ij wave functions containing unlinked four-electron correlated terms for atoms up to neon
Wave function expansion of diatomic molecules in series of orbital angular momentum eigenfunctions
Quantum mechanical potential energy curve of lowest normal state of diatomic helium computed in valence bond scheme, using 17-term wave function of Slater orbitals
Intermediate range intermolecular forces with overlapping wave functions and exchange effects calculated for ionized H molecule using perturbation theory
Wave functions and Franck-Condon factors for transitions in molecular nitrogen obtained by Numerov integration of Schroedinger equation
First order wave function of helium due to one- and two-electron excitation determined by solving differential equations, noting contribution to second order energy
Wave functions with embedded screening constants for quantum mechanical ground state calculations on two-electron atom with nuclear charge
Behavior of wave function for system of charged particles near coalescence of any two of them, noting electron-nucleus cusp conditions for diatomic molecules
We have recently estimated the total energy of the BeH 2 molecule as -15.918 ± 0.015 au. One of the steps in the analysis was to estimate the difference between the SCF energies computed with a minimal basis set of Slater orbits and with the best possible single-determinant wave function, the so-called Hartree-Fock limit and was predicted to be -15.773 ± 0.007 au for BeH 2 .