Buscar
Mostrando ítems 71-80 de 605
Atom and Bond Fukui Functions and Matrices: A Hirshfeld-I Atoms-in-Molecule Approach
(Wiley VCH Verlag, 2016-09)
The Fukui function is often used in its atom-condensed form by isolating it from the molecular Fukui function using a chosen weight function for the atom in the molecule. Recently, Fukui functions and matrices for both ...
Analysis of the segmented contraction of basis functions using density matrix theory
(Wiley-blackwellMaldenEUA, 2006)
Electron-impact excitation of H-2: minimal orbital basis for single configuration interaction
(Iop Publishing LtdBristolInglaterra, 2004)
Vector solitons in a spin-orbit-coupled spin-2 Bose-Einstein condensate
(2015-06-15)
Five-component minimum-energy bound states and mobile vector solitons of a spin-orbit-coupled quasi-one-dimensional hyperfine-spin-2 Bose-Einstein condensate are studied using the numerical solution and variational ...
Spontaneous symmetry breaking in a spin-orbit-coupled f=2 spinor condensate
(2015-01-23)
We study the ground-state density profile of a spin-orbit-coupled f=2 spinor condensate in a quasi-one-dimensional trap. The Hamiltonian of the system is invariant under time reversal but not under parity. We identify ...
Fivefold differential cross sections for electron-induced double ionization of outer and inner valence (1t2 and 2a1) molecular orbitals of CH4
(Elsevier Science, 2016-01)
We report in this work theoretical differential cross sections for the double ionization of oriented methane molecular subshells, namely, the 1t2 and 2a1 levels, impacted by 1 keV electrons. The present calculations are ...
A semiempirical study on the electronic structure of 10-deacetylbaccatin-III
(Elsevier Science IncNew YorkEUA, 2002)
A theoretical study on the photoionization of the valence orbitals of phosphine
(Soc Brasileira QuimicaSao PauloBrasil, 2006)
Configuration interaction wave functions: A seniority number approach
(American Institute of Physics, 2014-06)
This work deals with the configuration interaction method when an N-electron Hamiltonian is projected on Slater determinants which are classified according to their seniority number values. We study the spin features of ...