Quantum reactive scattering in three dimensions using hyperspherical (APH) coordinates. III. Small theta behavior and corrigenda

Journal Article · Sat Apr 01 04:00:00 EST 1989 · J. Chem. Phys.; (United States)

OSTI ID:6357446

Pack, R T; Parker, G A

We continue development of the theory of reactive (rearrangement) scattering using adiabatically adjusting, principal axis, hyperspherical (APH) coordinates. The behavior of the solutions for small theta (oblate symmetric top) configurations is examined, and it is shown that the exact surface functions need not be continuous at theta = 0. A procedure for testing the importance of the small theta region and the adequacy of the usual APH centrifugal sudden basis of surface functions is presented and illustrated by example calculations on the even parity, J = 1, H/sub 3/ system. A list of corrections to earlier papers in the series is also given.

• Research Organization: Theoretical Division (T-12, MS J569), Los Alamos National Laboratory, Los Alamos, New Mexico 87545
• OSTI ID: 6357446
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 90:7; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
640304 -- Atomic
Molecular & Chemical Physics-- Collision Phenomena
74 ATOMIC AND MOLECULAR PHYSICS
ATOM COLLISIONS
ATOM-MOLECULE COLLISIONS
CHEMICAL REACTIONS
COLLISIONS
COORDINATES
CORRECTIONS
ELEMENTS
HYDROGEN
MECHANICS
MOLECULE COLLISIONS
NONMETALS
QUANTUM MECHANICS
SCATTERING
THREE-DIMENSIONAL CALCULATIONS