Quantum reactive scattering in three dimensions using hyperspherical (APH) coordinates. 5. Comparison between two accurate potential energy surfaces for H + H sub 2 and D + H sub 2

Journal Article · Thu Oct 18 00:00:00 EDT 1990 · Journal of Physical Chemistry; (USA)

DOI:https://doi.org/10.1021/j100384a016· OSTI ID:6222724

Kress, J D; Bacic, Z; Parker, G A; Pack, R T ^[1]

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1. Los Alamos National Lab., NM (USA)

Accurate 3D quantum calculations for zero total angular momentum are presented for the H + H{sub 2} and D + H{sub 2} reactions utilizing both the Liu-Siegbahn-Truhlar-Horowitz (LSTH) potential energy surface (PES) and the double many-body expansion (DMBE) PES. The APH formulation of reactive scattering is employed, and the adiabatic basis (surface) functions are calculated by using the discrete variable representation (DVR) method. The DMBE PES was found to be more reactive than the LSTH PES for both reactions, in accord with its lower classical barrier height.

• OSTI ID: 6222724
• Journal Information: Journal of Physical Chemistry; (USA), Journal Name: Journal of Physical Chemistry; (USA) Vol. 94:21; ISSN 0022-3654; ISSN JPCHA
• Country of Publication: United States
• Language: English

Related Subjects

640300* -- Atomic
Molecular & Chemical Physics
74 ATOMIC AND MOLECULAR PHYSICS
AMPLITUDES
ANGULAR MOMENTUM
CALCULATION METHODS
DEUTERIUM
ELEMENTS
ENERGY
HYDROGEN
HYDROGEN ISOTOPES
ISOTOPES
LIGHT NUCLEI
MANY-BODY PROBLEM
MATHEMATICAL MODELS
NONMETALS
NUCLEI
ODD-ODD NUCLEI
POTENTIAL ENERGY
SCATTERING AMPLITUDES
STABLE ISOTOPES
THREE-DIMENSIONAL CALCULATIONS