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Reaction paths and surfaces for hydrogen atom transfer reactions in polyatomic molecules

Conference ·
OSTI ID:6950764

The reaction path/surface Hamiltonian model for polyatomic reaction dynamics is reviewed. Applications to formaldehyde decomposition (H/sub 2/CO ..-->.. H/sub 2/ + CO), vinylidene isomerization (H/sub 2/C = C: ..-->.. HC idential to CH), and intramolecular H-atom transfer in malonaldehyde show that tunneling effects play an important role in these processes. 18 refs., 6 figs.

Research Organization:
Lawrence Berkeley Lab., CA (USA)
DOE Contract Number:
AC03-76SF00098
OSTI ID:
6950764
Report Number(s):
LBL-21662; CONF-8605149-2; ON: DE87006148
Country of Publication:
United States
Language:
English

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Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
ALDEHYDES
ATOM TRANSPORT
CHEMICAL REACTIONS
DECOMPOSITION
ELEMENTS
FORMALDEHYDE
FUNCTIONS
HAMILTONIAN FUNCTION
HYDROGEN
ISOMERIZATION
MOLECULES
NEUTRAL-PARTICLE TRANSPORT
NONMETALS
ORGANIC COMPOUNDS
POLYATOMIC MOLECULES
RADIATION TRANSPORT
RADICALS
VINYLIDENE RADICALS