Physics – General Physics
Scientific paper
Dec 1979
adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1979phrva..20.2317b&link_type=abstract
Physical Review A - General Physics, 3rd Series, vol. 20, Dec. 1979, p. 2317-2326.
Physics
General Physics
14
Charge Exchange, Hydrogen Atoms, Ion Atom Interactions, Neutral Atoms, Nitrogen Ions, Reaction Kinetics, Atomic Collisions, Atomic Theory, Configuration Interaction, Hartree Approximation, Ion Charge, Molecular Orbitals, Positive Ions, Quantum Chemistry, Wave Functions
Scientific paper
The paper uses ab initio configuration-interaction methods to obtain the potential curves and coupling matrix elements describing the charge transfer reactions N/2+/(2pO) + H to H/+/ and N/3+/(1S) + H to N/2+/ + H/+/. It is noted that the basis sets are chosen to reproduce efficiently the crossing region and the polarization effects important for coupling matrix elements. Attention is given to correlation problems which are discussed in the context of rearrangement collisions and to procedures developed to minimize them. It is concluded that the computed reaction energies for the important channels of the reaction are within 7 and 1%, respectively, of the experimental values.
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