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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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Investigating short-range behavior of wave function by comparing projected Hartree-Fock spectra using basis functions having harmonic oscillator and Wood-Saxon radial dependence
Perturbation-like theory for case when available starting wave function is not eigenfunction of unperturbed Hamiltonian
Electron capture cross section by protons in hydrogen atom obtained, using perturbed wave functions due to electric field
Geometry of diatomic molecular wave functions - molecular spectroscopy
Energy states of helium isoelectronic series investigated by 50-term variational wave function with two nonlinear parameters
Vibrational energy transfer in high energy molecular collisions - time-dependent wave function evaluation of transition probabilities for forced harmonic oscillator
Perturbation treatment of diatomic hydrogen ion, improving polarized hydrogen-atom treatment by using zero-order wave function
Zeeman effect of germanium I and II, discussing configuration-interaction, deriving intermediate- coupling wave functions
Generalization of Sternheimer potential to include wave functions with spin
Energy minimization for trial wave function constrained to give expectation value of operator
Wave function of multivalent atom from linear determinants formulated from laplace theorem
Approximate ground state wave function used in variational principle for second order energy
Vector model for wave functions of atomic energy levels
Eigenvalue problem of inverse scattering in quantum mechanics considered in terms of orthonormal and biorthonormal wave functions
Electronic wave functions for diatomic lithium hydride molecules, using quantum mechanical calculations
Two triplet P states of helium isoelectronic series investigated via 50-term variational wave functions with isotopic shift determinations
Long range interaction of two H atoms calculated with electrostatic Hellmann-Feynman theorem, determining part of second order molecular wave function
Theoretically determined frequencies and absorption intensities are reported for the vibrational spectrum of the covalent HOOOH and hydrogen bonded HO---HOO intermediates that may form in the reaction of the hydroxyl and hydroperoxyl radicals. Basis sets of DZP quality, augmented by diffuse and second sets of polarization functions have been used with CASSCF wave functions. The calculated harmonic vibrational frequencies of HOOOH have been corrected with empirical factors and presented in the form of a 'stick' spectrum. The oxygen backbone vibrations, predicted to occur at 519, 760, and 870 cm(exp -1), are well separated from most interferences, and may be the most useful for the species' identification. In the case of the hydrogen bonded isomer, emphasis has been placed upon prediction of the shifts in the intramolecular vibrational frequencies that take place upon formation of the complex. In particular, the HO stretch and HOO bend of HO2 are predicted to have shifts of -59 and 53 cm(exp -1), respectively, which should facilitate their identification. It is also noted that the antisymmetric stretching frequency of the oxygen backbone in HOOOH exhibits a strong sensitivity to the degree of electron correlation, such as has been previously observed for the same mode in ozone.