P. Gas, F.M. D'Heurle, et al.
Journal of Applied Physics
X-ray empirical wave-function models (XEWMs) for molecular hydrogen have been obtained by use of a density matrix formalism fitting to x-ray diffraction data. Data are derived from the Kolos-Roothaan wave function and an imposed crystal lattice. Molecular properties calculated from our XEWMs are in excellent agreement with theoretical results. An XEWM with a crystallographic residual of RwF=0.0007 yields a calculated binding energy of 0.1332 a.u., extremely close to the Hartree-Fock limit of 0.1336 a.u. This study demonstrates the accuracy with which XEWMs are able to predict molecular properties from x-ray diffraction data. © 1987 The American Physical Society.
P. Gas, F.M. D'Heurle, et al.
Journal of Applied Physics
R. Beyers, S.S.P. Parkin, et al.
IBM J. Res. Dev
T.R. McGuire, S.J. La Placa, et al.
Journal of Applied Physics
J.F. Bringley, B.A. Scott, et al.
Nature