Infinite-order sudden approximation for collisions involving molecules in Pi electronic states: a new derivation and calculations of rotationally inelastic cross sections for NO(x superscript 2 Pi) + He and Ar
A new derivation is presented of the infinite order sudden (IOS) approximation for rotationally inelastic collisions of a diatomic molecule in a Pi electronic state with a closed shell atom. This derivation clearly demonstrates the connection between the two sudden S functions for scattering off the adiabatic potential surface of A' and A symmetry, which would arise from an ab initio calculation on an atom + Pi-state molecule system, and the S matrix elements in diabatic basis, which are required in the quantum treatment of the collision dynamics. Coupled states and IOS calculations were carried out for collisions of NI X 2 Pi with helium and argon, based on a electron gas potential surface at total energies of 63, 150, and 300 meV. The IOS approximation is not reliable for collisions of NO with Ar, even at the highest collision energy considered here. However, for collisions with He at 150 and 300 meV, the IOS approximation is nearly quantitative for transitions both within and between the Omega = 1/2 and Omega = 3/2 manifolds.
- Research Organization:
- Maryland Univ., College Park (USA). Dept. of Chemistry
- OSTI ID:
- 6583646
- Report Number(s):
- AD-A-176452/1/XAB
- Resource Relation:
- Other Information: Pub. in J. of Chemical Physics, Vol. 85, No. 10, 5652-5659(15 Nov 1986)
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
ARGON
MOLECULE COLLISIONS
ATOM-MOLECULE COLLISIONS
SUDDEN APPROXIMATION
HELIUM
NITROGEN OXIDES
ATOM COLLISIONS
ATOMS
CROSS SECTIONS
DYNAMICS
ELECTRON GAS
INELASTIC SCATTERING
MILLI EV RANGE
MOLECULES
S MATRIX
SURFACES
WAVE FUNCTIONS
CHALCOGENIDES
COLLISIONS
ELEMENTS
ENERGY RANGE
EV RANGE
FLUIDS
FUNCTIONS
GASES
MATRICES
MECHANICS
NITROGEN COMPOUNDS
NONMETALS
OXIDES
OXYGEN COMPOUNDS
RARE GASES
SCATTERING
640304* - Atomic
Molecular & Chemical Physics- Collision Phenomena