Showing papers by "Ernest R. Davidson published in 1965"
TL;DR: In this paper, the x-ray form factors for a bonded hydrogen in the hydrogen molecule have been calculated for a spherical approximation to the bonded atom, and the corresponding complex scattering factors have also been calculated.
Abstract: The x‐ray form factors for a bonded hydrogen in the hydrogen molecule have been calculated for a spherical approximation to the bonded atom. These factors may be better suited for the least‐squares refinement of x‐ray diffraction data from organic molecular crystals than those for the isolated hydrogen atom. It has been shown that within the spherical approximation for the bonded hydrogens in H2, a least‐squares refinement of the atomic positions will result in a bond length (Re value) short of neutron diffraction or spectroscopic values. The spherical atoms are optimally positioned 0.07 A off each proton into the bond. A nonspherical density for the bonded hydrogen atom in the hydrogen molecule has also been defined and the corresponding complex scattering factors have been calculated. The electronic density for the hydrogen molecule in these calculations was based on a modified form of the Kolos—Roothaan wavefunction for H2. Scattering calculations were made tractable by expansion of a plane wave in spheroidal wavefunctions.
2,401 citations
TL;DR: In this paper, the potential curves for the 2s, 3s and 3d 3Σg+ states of H2 have been computed in the Born-Oppenheimer approximation.
Abstract: The potential curves for the 2s, 3s, 3d 3Σg+ states of H2 have been computed in the Born—Oppenheimer approximation. Some points on the potential curves for the 3d 3Δg, 3d 1Δ, 3s 1Σg+, and 3d 1Σg+ states were also obtained. Vibrational levels have been computed in various approximations. Lambda doubling in the 3s, 3d triplet ΣΠΔ complex is discussed. This doubling is complicated by the near degeneracy of the 3s 3Σg+ and 3d 3Σg+ states at the equilibrium nuclear separation.
61 citations
TL;DR: In this article, the potential curve and vibrational-rotational levels for the 1s3d 3Πg state of H2 have been computed in the Born-Oppenheimer approximation.
Abstract: The potential curve and vibrational—rotational levels for the 1s3d 3Πg state of H2 have been computed in the Born—Oppenheimer approximation. Energy levels about 50 cm−1 below the experimental levels have been found. A discussion of the nature of the wavefunction is given.
23 citations
22 citations