Dissociative recombination of HCO/sup +/: Complete active space (CAS) SCF electronic structure calculations
Conference
·
OSTI ID:6862143
Laboratory measurements of the dissociative recombination of electrons with HCO/sup /plus// ions were performed using the stationary microwave afterglow technique as well as in a flowing afterglow Langmuir probe (FALP) experiment. CASSCF calculations suggest that the recombination of vibrationally cold HCO/sup /plus// ions with low-energy electrons can only proceed via an indirect reaction mechanism. Three different dissociation channels are in principle available to stabilize the intermediate states formed by electron capture. Dissociation can occur along the repulsive potentials of the X /sup 2/..sigma../sup /plus// and of the first excited /sup 2/..sigma../sup /plus// and /sup 2//Pi/ states of HCO. Different electronic states of CO are produced in the three different dissociation channels and their exothermicities vary from ..delta..E/sub e/ = 7.1 eV for CO (X /sup 1/..sigma../sup /plus//) to ..delta..E/sub e/ = 1.1 eV for CO (a /sup 3//Pi/) and finally to ..delta..E/sub e/ = 0.2 eV for CO (a' /sup 3/..sigma../sup /plus//). 11 refs., 3 figs.
- Research Organization:
- Lawrence Livermore National Lab., CA (USA)
- DOE Contract Number:
- W-7405-ENG-48
- OSTI ID:
- 6862143
- Report Number(s):
- UCRL-99009; CONF-8805162-2; ON: DE88014140
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
CALCULATION METHODS
CAPTURE
CARBON COMPOUNDS
CARBON MONOXIDE
CARBON OXIDES
CHALCOGENIDES
CHARGED PARTICLES
CHEMICAL REACTION KINETICS
CHEMICAL REACTION YIELD
DISSOCIATION
ELECTRON CAPTURE
ELECTRONIC STRUCTURE
ELECTRONS
ELEMENTARY PARTICLES
ELEMENTS
ENERGY LEVELS
EQUATIONS
FERMIONS
HYDROGEN
IONS
KINETICS
LEPTONS
NONMETALS
OXIDES
OXYGEN COMPOUNDS
REACTION KINETICS
RECOMBINATION
TEMPERATURE DEPENDENCE
VALENCE
YIELDS
400201* -- Chemical & Physicochemical Properties
CALCULATION METHODS
CAPTURE
CARBON COMPOUNDS
CARBON MONOXIDE
CARBON OXIDES
CHALCOGENIDES
CHARGED PARTICLES
CHEMICAL REACTION KINETICS
CHEMICAL REACTION YIELD
DISSOCIATION
ELECTRON CAPTURE
ELECTRONIC STRUCTURE
ELECTRONS
ELEMENTARY PARTICLES
ELEMENTS
ENERGY LEVELS
EQUATIONS
FERMIONS
HYDROGEN
IONS
KINETICS
LEPTONS
NONMETALS
OXIDES
OXYGEN COMPOUNDS
REACTION KINETICS
RECOMBINATION
TEMPERATURE DEPENDENCE
VALENCE
YIELDS