Electronic nonadiabaticity in collinear reactive molecular collisions

Journal Article · Thu Feb 23 04:00:00 EST 1989 · Journal of Physical Chemistry; (USA)

DOI:https://doi.org/10.1021/j100341a032· OSTI ID:5063788

Horn, T R; Eno, L ^[1]; Zimmerman, I H ^[2]

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1. Clarkson Univ., Potsdam, NY (USA)
2. Lawrence Livermore National Lab., CA (USA)

Several aspects of electronic nonadiabaticity in collinear reactive molecular collisions are investigated. A two-surface, nonadiabatically coupled, model problem (loosely based on the F + H{sub 2} system) is adapted for three case studies of differing dynamical character. The resulting state to state transition probabilities are examined as function of collision energy and also compared with single-surface calculations. Certain features of the results which are common to all three studies are identified and ascribed to reactant valley location of the nonadiabatic coupling envelope. We also attempt to shed light on the energy dependence of various off-surface to on-surface reactive probability ratios by examining the vibrational structure of the nonadiabatic coupling. A picture emerges whereby the presence or absence of alternate pathways for the electronic switching is reflected in these ratios.

• OSTI ID: 5063788
• Journal Information: Journal of Physical Chemistry; (USA), Journal Name: Journal of Physical Chemistry; (USA) Vol. 93:4; ISSN 0022-3654; ISSN JPCHA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
ADIABATIC PROCESSES
ATOM COLLISIONS
ATOM-MOLECULE COLLISIONS
COLLISIONS
DATA
DYNAMICS
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY
FLUORINE
HALOGENS
HAMILTONIANS
HYDROGEN COMPOUNDS
INFORMATION
ISENTROPIC PROCESSES
ISOTHERMAL PROCESSES
KINETIC ENERGY
MATHEMATICAL MODELS
MATHEMATICAL OPERATORS
MECHANICS
MOLECULE COLLISIONS
NONMETALS
NUMERICAL DATA
QUANTUM OPERATORS
THEORETICAL DATA