Grid-based methods for diatomic quantum scattering problems: a finite-element, discrete variable representation in prolate spheroidal coordinates

Journal Article · Tue Nov 25 04:00:00 EST 2008 · Physical Review A

OSTI ID:944430

Tao, Liang; McCurdy, C W; Rescigno, T N

We show how to combine finite elements and the discrete variable representation in prolate spheroidal coordinates to develop a grid-based approach for quantum mechanical studies involving diatomic molecular targets. Prolate spheroidal coordinates are a natural choice for diatomic systems and have been used previously in a variety of bound-state applications. The use of exterior complex scaling in the present implementation allows for a transparently simple way of enforcing Coulomb boundary conditions and therefore straightforward application to electronic continuum problems. Illustrative examples involving the bound and continuum states of H2+, as well as the calculation of photoionization cross sections, show that the speed and accuracy of the present approach offer distinct advantages over methods based on single-center expansions.

• Research Organization: Ernest Orlando Lawrence Berkeley National Laboratory, Berkeley, CA (US)
• Sponsoring Organization: Chemical Sciences Division
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 944430
• Report Number(s): LBNL-1258E
• Journal Information: Physical Review A, Journal Name: Physical Review A; ISSN 1050-2947; ISSN PLRAAN
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
ACCURACY
BOUND STATE
BOUNDARY CONDITIONS
CROSS SECTIONS
IMPLEMENTATION
PHOTOIONIZATION
SCATTERING
TARGETS
VELOCITY