Theoretical study of the negative ions of HBr and HI
Relativistic-configuration-interaction (RCI) and complete-active-space (CAS) multiconfiguration self-consistent-field (MCSCF)/CI calculations are performed for the low-lying anion states of HBr/sup -/ and HI/sup -/. At both the RCI and CASSCF/CI levels of theory, the /sup 2/..sigma../sup +/ anion states are found to be repulsive in the Franck-Condon regions of the HX /sup 1/..sigma../sup +/ states and bound relative to the H+X/sup -/ asymptotes at r>r/sub e/ of the parent neutral states. The HI molecule is predicted to have a slightly positive adiabatic electron affinity, and electron attachment in this system is considered in a Langevin model. Electronic transition moments between the /sup 2/..sigma../sub 1/2//sup +/ and /sup 2/Pi/sub 1/2/ states of HBr/sup -/ and HI/sup -/ are calculated in order to examine the origins of nonadiabatic H/sup -/ fragment production observed in dissociative-attachment experiments on HBr.
- Research Organization:
- Department of Chemistry, Arizona State University, Tempe, Arizona 85287-1604
- OSTI ID:
- 6873261
- Journal Information:
- Phys. Rev. A; (United States), Journal Name: Phys. Rev. A; (United States) Vol. 38:12; ISSN PLRAA
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
AFFINITY
ANIONS
CHARGED PARTICLES
CONFIGURATION INTERACTION
ELECTRON ATTACHMENT
ELECTRONIC STRUCTURE
ENERGY LEVELS
HALOGEN COMPOUNDS
HYDRIODIC ACID
HYDROBROMIC ACID
HYDROGEN COMPOUNDS
INORGANIC ACIDS
IODINE COMPOUNDS
IONS
PROBABILITY
STABILITY