Variational method and the stochastic--Liouville equation. III. Infinite elements for CIDN(E)P

Journal Article · Sun Jul 15 04:00:00 EDT 1979 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.438361· OSTI ID:6091223

Zientara, G P; Freed, J H

The variational finite-element method introduced by Zientara and Freed for the solution of the stochastic-Liouville equation is modified to utilize the advantages of an infinite outer element. Within this infinite element, the correct asymptotic forms of the solutions may be used, and they may be matched to those of the inner finite elements. Large reductions in the computational effort are realized by this scheme while maintaining high accuracy as illustrated in the example of high-field chemically induced dynamic spin polarization. Applicability of this method extends to solutions of partial differential equations in chemical physics characterized by a large spatial region with simple interactions and a restricted region in which more complex behavior occurs, such as is found in treatments of chemical reactions modulated by liquid state diffusive processes and in scattering theory in quantum mechanics.

• Research Organization: Department of Chemistry, Cornell University, Ithaca, New York 14853
• OSTI ID: 6091223
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 71:2; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

640305* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Theory-- (-1987)
74 ATOMIC AND MOLECULAR PHYSICS
ANGULAR MOMENTUM
ASYMPTOTIC SOLUTIONS
ELECTRON SPIN RESONANCE
LIOUVILLE THEOREM
MAGNETIC RESONANCE
NUCLEAR MAGNETIC RESONANCE
ORIENTATION
PARTICLE PROPERTIES
POLARIZATION
RESONANCE
SPIN
SPIN ORIENTATION
STOCHASTIC PROCESSES
VARIATIONAL METHODS