Molecular Momentum Distributions Research Articles

Atomic and molecular momentum distributions in quantum fluids by Neutron Compton Scattering

Neutron Compton Scattering (NCS) measurements can provide direct information about mean kinetic energy of molecules in quantum fluids. The principal tool in interpreting NCS experiments is the Impulse Approximation (IA). A different approach to bhe scattering process, which takes into account the exact total energy of the initial state and the average potential energy of the final one, is investigated. This approach describes experimental data for a quantum molecular fluid ( D 2) more precisely than IA.

The nodal structure of the momentum distributions of molecules

AbstractThe nodal structure of molecular momentum distributions is studied by considering the simplest case of the ground state of the hydrogen molecular ion. By examining the exact expansion of the H2+ momentum distribution, it is shown that an infinite sequence of nodes does exist along the pz axis (z axis parallel to the bond axis) but not nodal planes perpendicular to the pz axis (as is found for the simplest LCAO function). The nodes are those points where nonplanar nodal surfaces cross the pz axis. It is also shown that molecular systems with more than one electron cannot, in the ground state, have nodal surfaces in their momentum distributions. Implications for the directional Compton profiles J(q) are discussed.

Role of Molecular Momentum Distributions in Impulsive Collisions

Role of Molecular Momentum Distributions in Impulsive Collisions

Molecular momentum distributions and compton profiles. Effects of bonding on some small molecules

Electronic momentum distributions and Compton profiles have been calculated from minimum basis set SCF wavefunctions for H 2O, H 2O 2, CO, CO 2 and H 2CO. Radial distributions and profiles have also been estimated for these molecules from localized molecular orbitals. The results suggest that (a) the height of the Compton peak, <p −1> , may be as sensitive to the effects of chemical bonding as the kinetic energy, <p 2> /2, and that (b) the virial theorem may provide a more useful criterion than energy minimization in assessing the accuracy of calculated bonding effects and Compton profiles.