Quantum reactive scattering in three dimensions using hyperspherical (APH) coordinates. VI. Analytic basis method for surface functions

Journal Article · Sat May 01 04:00:00 EDT 1993 · Journal of Chemical Physics; (United States)

DOI:https://doi.org/10.1063/1.464778· OSTI ID:6666859

Parker, G A ^[1]; T Pack, R ^[2]

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1. Department of Physics and Astronomy, University of Oklahoma, Norman, Oklahoma 73019 (United States)
2. Theoretical Division (T-12, MS B268), Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)

We continue development of the theory of reactive (rearrangement) scattering using adiabatically adjusting principal axes hyperspherical (APH) coordinates. The surface functions, functions of the APH hyperangles covering the surface of the internal coordinate sphere, are expanded in analytic basis functions centered in each of the arrangement channels. The rotational functions are associated Legendre polynomials, and the vibrational functions are harmonic functions of an anharmonic'' variable which covers an infinite range, allows accurate Gauss--Hermite quadrature, and includes effects of anharmonicity. Example calculations show that these functions provide an efficient basis which can markedly decrease the computational effort required to generate accurate surface functions.

• OSTI ID: 6666859
• Journal Information: Journal of Chemical Physics; (United States), Journal Name: Journal of Chemical Physics; (United States) Vol. 98:9; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
ADIABATIC APPROXIMATION
CALCULATION METHODS
CHEMICAL REACTIONS
COLLISIONS
COORDINATES
MECHANICS
MOLECULE COLLISIONS
MOLECULE-MOLECULE COLLISIONS
QUANTUM MECHANICS
SCATTERING
THREE-DIMENSIONAL CALCULATIONS