Ab initio calculations of low-energy electron scattering by HCN molecules
We report results for vibrationally elastic scattering over the energy range 0.0006--11.6 eV. The interaction potential is composed of a near-Hartree-Fock static term plus a parameter-free model of the correlation-polarization potential. The exchange interaction is included exactly through a separable expansion. Results with a model-exchange potential (free-electron-gas plus orthogonalization) are also reported. A resonance appears in Pi symmetry near 2.7 eV (width 1.9 eV) that may be the same feature observed in several experiments. In the model-exchange calculation the Pi resonance is shifted toward higher energy (3.8 eV, width 2.4 eV). The ..sigma.. symmetry was also found to be very sensitive to the treatment of exchange and to the effect of polarization. Differential and rotational excitation cross sections are evaluated in the multipole-extracted adiabatic-nuclei approximation. Results are compared with the available experimental and theoretical data.
- Research Organization:
- Joint Institute for Laboratory Astrophysics, University of Colorado and National Bureau of Standards, Boulder, Colorado 80309
- OSTI ID:
- 5671051
- Journal Information:
- Phys. Rev. A; (United States), Vol. 32:1
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
ELECTRON-MOLECULE COLLISIONS
ELASTIC SCATTERING
HYDROCYANIC ACID
CHEMICAL LASERS
DIFFERENTIAL CROSS SECTIONS
EV RANGE 01-10
EV RANGE 10-100
EXCITATION
MILLI EV RANGE
POLARIZATION
RESONANCE
ROTATIONAL STATES
STELLAR ATMOSPHERES
SYMMETRY
TOTAL CROSS SECTIONS
ATMOSPHERES
COLLISIONS
CROSS SECTIONS
CYANIDES
ELECTRON COLLISIONS
ENERGY LEVELS
ENERGY RANGE
ENERGY-LEVEL TRANSITIONS
EV RANGE
EXCITED STATES
HYDROGEN COMPOUNDS
INORGANIC ACIDS
LASERS
MOLECULE COLLISIONS
SCATTERING
640304* - Atomic
Molecular & Chemical Physics- Collision Phenomena