Dissociative recombination of HCO/sup +/: Complete active space (CAS) SCF electronic structure calculations
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
- Resource Relation:
- Conference: International symposium on dissociative recombinations, theory, experiment and applications, Alberta, Canada, 28 May 1988; Other Information: Portions of this document are illegible in microfiche products
- Country of Publication:
- United States
- Language:
- English
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ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
CARBON MONOXIDE
ELECTRONIC STRUCTURE
RECOMBINATION
DISSOCIATION
CHEMICAL REACTION KINETICS
HYDROGEN
CALCULATION METHODS
CHEMICAL REACTION YIELD
ELECTRON CAPTURE
ELECTRONS
ENERGY LEVELS
EQUATIONS
IONS
TEMPERATURE DEPENDENCE
VALENCE
CAPTURE
CARBON COMPOUNDS
CARBON OXIDES
CHALCOGENIDES
CHARGED PARTICLES
ELEMENTARY PARTICLES
ELEMENTS
FERMIONS
KINETICS
LEPTONS
NONMETALS
OXIDES
OXYGEN COMPOUNDS
REACTION KINETICS
YIELDS
400201* - Chemical & Physicochemical Properties