Proton--H/sub 2/ scattering on an ab initio CI potential energy surface. I. Vibrational excitation at 10 eV
A complete configuration interaction (CI) ground state surface for the H/sub 3//sup +/ system has been calculated using 5S and 3(P/sub x/,P/sub y/,P/sub x/) basis functions at each center. A total of 650 nuclear geometries has been considered which makes the new surface appropriate not only for scattering calculations, but also for the evaluation of the vibrational--rotational spectrum of the H/sub 3//sup +/ molecule. Significant deviations are found from the analytic Giese and Gentry potential used in many previous theoretical studies, especially for large and small nonequilibrium H--H separations which are important for vibrational excitation of the H/sub 2/ molecule. Vibrational--rotational excitation cross sections have been calculated in the rotational sudden approximation where the vibrational degree of freedom is treated exactly by solving seven vibrationally coupled radial equations. The use of the new surface leads to increased vibrational excitation compared to previous calculations utilizing the same scattering approximation and to excellent agreement at 10 eV with the angle-dependent measurements of Hermann, Schmidt, and Linder.
- Research Organization:
- Fachbereich Physik, Universitaet Kaiserslautern, 675 Kaiserslautern, Federal Republic of Germany
- OSTI ID:
- 5481303
- 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
CROSS SECTIONS
EV RANGE 01-10
EXCITATION
POTENTIAL ENERGY
SUDDEN APPROXIMATION
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