Grid-based methods for diatomic quantum scattering problems. III. Double photoionization of molecular hydrogen in prolate spheroidal coordinates

Journal Article · Sun Aug 15 04:00:00 EDT 2010 · Physical Review. A

DOI:https://doi.org/10.1103/PHYSREVA.82.023423· OSTI ID:21448540

Tao, Liang; Rescigno, T N ^[1]; McCurdy, C W ^[1]

---

1. Lawrence Berkeley National Laboratory, Chemical Sciences, Berkeley, California 94720 (United States)

Our previously developed finite-element discrete-variable representation in prolate spheroidal coordinates is extended to two-electron systems with a study of double ionization of H{sub 2} with fixed nuclei. Particular attention is paid to the development of fast and accurate methods for treating the electron-electron interaction. The use of exterior complex scaling in the implementation offers a simple way of enforcing Coulomb boundary conditions for the electronic double continuum. While the angular distributions calculated in this study are found to be completely consistent with our earlier treatments that employed single-center expansions in spherical coordinates, we find that the magnitude of the integrated cross sections are sensitive to small changes in the initial-state wave function. The present formulation offers significant advantages with respect to convergence and efficiency and opens the way to calculations on more complicated diatomic targets.

• OSTI ID: 21448540
• Journal Information: Physical Review. A, Journal Name: Physical Review. A Journal Issue: 2 Vol. 82; ISSN 1050-2947; ISSN PLRAAN
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
ANGULAR DISTRIBUTION
BOUNDARY CONDITIONS
CALCULATION METHODS
COLLISIONS
CONFIGURATION
COORDINATES
CROSS SECTIONS
DISTRIBUTION
ELECTRON-ELECTRON INTERACTIONS
ELECTRONS
ELEMENTARY PARTICLES
ELEMENTS
FERMIONS
FINITE ELEMENT METHOD
FUNCTIONS
HYDROGEN
INTEGRAL CROSS SECTIONS
INTERACTIONS
IONIZATION
LEPTON-LEPTON INTERACTIONS
LEPTONS
MATHEMATICAL SOLUTIONS
MOLECULE COLLISIONS
MOLECULES
NONMETALS
NUMERICAL SOLUTION
PARTICLE INTERACTIONS
PHOTOIONIZATION
PHOTON COLLISIONS
PHOTON-MOLECULE COLLISIONS
SCATTERING
SPHERICAL CONFIGURATION
WAVE FUNCTIONS