Grid-based methods for diatomic quantum scattering problems III: Double photoionization of molecular hydrogen in prolate spheroidal coordinates
Journal Article
·
· Physical Review A
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$$_2$$ 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.
- Research Organization:
- Ernest Orlando Lawrence Berkeley National Laboratory, Berkeley, CA (US)
- Sponsoring Organization:
- Chemical Sciences Division
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1051651
- Report Number(s):
- LBNL-5142E
- Journal Information:
- Physical Review A, Journal Name: Physical Review A Journal Issue: 2 Vol. 82; ISSN 1094-1622
- Country of Publication:
- United States
- Language:
- English
Similar Records
Grid-based methods for diatomic quantum scattering problems. III. Double photoionization of molecular hydrogen in prolate spheroidal coordinates
Grid-based methods for diatomic quantum scattering problems: a finite-element, discrete variable representation in prolate spheroidal coordinates
Prolate-spheroidal orbitals for homonuclear and heteronuclear diatomic molecules. III. Shielding effects for the many-electron problem
Journal Article
·
Sun Aug 15 00:00:00 EDT 2010
· Physical Review. A
·
OSTI ID:21448540
Grid-based methods for diatomic quantum scattering problems: a finite-element, discrete variable representation in prolate spheroidal coordinates
Journal Article
·
Mon Nov 24 23:00:00 EST 2008
· Physical Review A
·
OSTI ID:944430
Prolate-spheroidal orbitals for homonuclear and heteronuclear diatomic molecules. III. Shielding effects for the many-electron problem
Journal Article
·
Sun Nov 30 23:00:00 EST 1975
· Phys. Rev., A, v. 12, no. 6, pp. 2298-2311
·
OSTI ID:4006355