Comparison of the reactive sudden and adiabatic BCRLM approximations for rotationally averaged cross sections

Journal Article · Sun Sep 15 04:00:00 EDT 1985 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.449235· OSTI ID:5371366

Walker, R B; Pollak, E

The large differences between sudden and adiabatic approximate reactive cross sections are removed by rotationally averaging the bending corrected rotating linear model (BCRLM) cross sections and by shifting the sudden cross sections by the zero point bend energy at the transition state. For D + H/sub 2/(n = 0) we find that the BCRLM rotationally averaged rate constants are in excellent agreement with experiment. For D + H/sub 2/(n = 1), the BCRLM rates are a factor of 6--10 smaller than the most recent experimental values.

• Research Organization: Theoretical Division, T-12, MS J569, Los Alamos National Laboratory, Los Alamos, New Mexico 87545
• OSTI ID: 5371366
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 83:6; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

640304* -- Atomic
Molecular & Chemical Physics-- Collision Phenomena
74 ATOMIC AND MOLECULAR PHYSICS
ADIABATIC APPROXIMATION
ATOM COLLISIONS
ATOM-MOLECULE COLLISIONS
COLLISIONS
CROSS SECTIONS
DEUTERIUM
ELEMENTS
ENERGY LEVELS
EXCITED STATES
HYDROGEN
HYDROGEN ISOTOPES
ISOTOPES
LIGHT NUCLEI
MOLECULE COLLISIONS
NONMETALS
NUCLEI
ODD-ODD NUCLEI
ROTATIONAL STATES
STABLE ISOTOPES
SUDDEN APPROXIMATION