Proton--H/sub 2/ scattering on an ab initio CI potential energy surface. II. Combined vibrational--rotational excitation at 4. 67 and 6 eV
Infinite-order-sudden calculations have been performed at 4.67 and 6 eV on the ab initio CI potential energy surface determined recently by Schinke, Dupuis, and Lester. The vibrational degree of freedom has been treated exactly by solving vibrationally coupled radial equations. The rotationally summed differential cross sections for vibrational excitation are in good agreement with the measurements of Schmidt, Hermann, and Linder. It is shown that the rotational excitation cross sections in the vibrational ground state near the rainbow angle are almost exclusively determined by the potential between 2.5a/sub 0/ and 5a/sub 0/ proton--H/sub 2/ separations. In this region only the V/sub 2/ term of an expansion into Legendre polynomials is nonvanishing and is a factor of approx.3 smaller for the new surface than for the Giese and Gentry analytic potential. These differences result in a dramatic decrease of the rotational excitation cross sections in the rainbow region so that the present theoretical transition probabilities are in much better agreement with the experiments than our previous sudden vib--rotor calculations utilizing Giese and Gentry's surface.
- Research Organization:
- Fachbereich Physik, Universitaet Kaiserslauntern, 675 Kaiserslautern, Federal Republic of Germany
- OSTI ID:
- 5471211
- Journal Information:
- J. Chem. Phys.; (United States), Vol. 72:7
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
HYDROGEN
ION-MOLECULE COLLISIONS
HYDROGEN IONS 1 PLUS
CONFIGURATION INTERACTION
EV RANGE 01-10
EXCITATION
POTENTIAL ENERGY
ROTATIONAL STATES
VIBRATIONAL STATES
CATIONS
CHARGED PARTICLES
COLLISIONS
CRYOGENIC FLUIDS
ELEMENTS
ENERGY
ENERGY LEVELS
ENERGY RANGE
ENERGY-LEVEL TRANSITIONS
EV RANGE
EXCITED STATES
FLUIDS
HYDROGEN IONS
ION COLLISIONS
IONS
MOLECULE COLLISIONS
NONMETALS
640304* - Atomic
Molecular & Chemical Physics- Collision Phenomena