Pictures of molecular orbitals.
Molecular orbital electron charge density pictures, noting representation close to Hartree-Fock calculation method
MOLECULAR ORBIT↗
SEARCH · Search NASA
Results for “HARTREE-FOCK CALCULATION”
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.
Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.
Theoretical study of atomic and molecular gases and their reactions in the upper atmosphere Summary report, 1 May - 31 Oct. 1965
Wave functions and total energy of energy states of diatomic molecules - Hartree-Fock calculation
Diatomic molecule↗
Improvement of uncoupled Hartree-Fock expectation values for physical properties
Hartree-Fock calculation method as zero-order approximation for determining atomic and molecular second-order properties
PHYSICAL PROPERTY↗
Internal conversion coefficients for magnetic multipoles for Z equals 39.
Hartree-Fock-Slater calculation of internal conversion coefficients for magnetic multipoles for yttrium-87 with 0.05 or 0.15 mc-square gamma energy values
MULTIPOLAR FIELD↗
The photoionization of atomic oxygen.
Formulation of hartree-fock approximation for final states of atomic oxygen photoionization
HARTREE-FOCK CALCULATION↗
Line shapes and configuration interaction of exciton resonances.
Random-phase approximation of dielectric response for resonant and scattering states, describing optical absorption associated with hydrogenic excitons
OPTICAL ABSORPTION↗
Gauge invariance of the hartree-fock approximation.
Gauge invariance of Hartree-Fock approximation in presence of nonlocal potentials
GAUGE INVARIANCE↗
Magnetization of a uniformly interacting system of spins.
Magnetization using Hartree-Fock approximation in terms of boson distribution for uniformly interacting spins system
DISTRIBUTION FUNCTION↗
Improvement of uncoupled Hartree-Fock expectation values for physical properties.
Improving uncoupled Hartree-Fock expectation values for atomic and molecular properties
HARTREE-FOCK CALCULATION↗
Collective oscillations of atoms in the Hartree-Fock approximation.
Collective oscillations of atoms in Hartree- Fock approximation
ATOMIC EXCITATION↗
Photoionization cross sections for C super minus, N, and O super plus.
Photoionization cross sections calculated for carbon, nitrogen and oxygen ions, using Hartree- Fock approximation for final transition stages
IONIZATION CROSS SECTION↗
Theoretical photodetachment cross section for the negative atomic oxygen ion
Theoretical photodetachment cross section for negative atomic oxygen ion
SCATTERING CROSS SECTION↗
Improvement of uncoupled Hartree-Fock expectation values for physical properties, II
Improvement of uncoupled Hartree-Fock expectation values for physical properties
EXPECTANCY HYPOTHESIS↗
Applications of time-dependent perturbation theory.
Atomic and molecular time-dependent quantum- mechanical perturbation theory with differential equation formulation within Hartree-Fock approximation
TIME DEPENDENCY↗
Unrestricted projected Hartree-Fock solutions for two-electron systems.
Unrestricted projected Hartree-Fock solutions for two-electron systems, with application to special configuration superposition
HARTREE-FOCK CALCULATION↗
Confirmation of the predicted Hartree-Fock limit in BeH sub 2.
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 .
Molecular energy↗
Scaled Unsoeld Approximation for Atoms and Molecules
Scaled Unsoeld approximation for Hartree-Fock function in perturbation expansion
ORBIT PERTURBATION↗
Physics of planetary atmospheres III - The time-dependent coupled Hartree-Fock approximation
Coupled Hartree-Fock approximation for calculating frequency-dependent refractive index of helium gas
REFRACTIVE INDEX↗