An [ital ab] [ital initio] potential energy surface for the study of rotationally inelastic OH--H[sub 2] collisions

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

DOI:https://doi.org/10.1063/1.466130· OSTI ID:5517984

Offer, A R ^[1]; van Hemert, M C ^[2]

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1. Sterrewacht Leiden, Huygens Laboratory, Leiden University, P.O. Box 9513 RA Leiden (Netherlands)
2. Chemistry Department, Gorlaeus Laboratories, Leiden University, P.O. Box 9502, 2300 RA Leiden (Netherlands)

A new two-configuration self-consistent field (SCF) plus dispersion potential for the interaction of OH with H[sub 2] is presented. The ground state of OH is a [sup 2][Pi] state leading to a two component potential which is diagonal in the adiabatic electronic basis in which the quantum chemical calculations are done. The transformation between the adiabatic basis and the electronic basis used in collision calculations is described. The transformed potential matrix is Hermitian in this electronic basis when OH--H[sub 2] configurations with no plane of symmetry are considered. The orientation dependence of the elements of the potential matrix is given in the form of a spherical expansion and the results are compared with previous potential calculations. The comparison is discussed in terms of the dependence on the orientation of the H[sub 2] molecule.

• OSTI ID: 5517984
• Journal Information: Journal of Chemical Physics; (United States), Journal Name: Journal of Chemical Physics; (United States) Vol. 99:5; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

664300* -- Atomic & Molecular Physics-- Collision Phenomena-- (1992-)
74 ATOMIC AND MOLECULAR PHYSICS
ADIABATIC APPROXIMATION
COLLISIONS
ELEMENTS
ENERGY
ENERGY LEVELS
EXCITED STATES
GROUND STATES
HERMITIAN OPERATORS
HYDROGEN
HYDROXYL RADICALS
INELASTIC SCATTERING
MATHEMATICAL OPERATORS
MATRICES
MECHANICS
MOLECULE COLLISIONS
MOLECULE-MOLECULE COLLISIONS
NONMETALS
ORIENTATION
POTENTIAL ENERGY
QUANTUM MECHANICS
RADICALS
ROTATIONAL STATES
SCATTERING