Ultrafast dissociation in polyhalogenated ethane : alternative mechanisms

• Dissociation, a simple unimolecular reaction, can be obscure, especially in complex molecules with inuirnerous degrees of freedom. Here we suggest an ultrafast dissociation mechanism involving multimode dynamics evolving on the barrierless potential energy surface. The mechanism is elaborated from the analysis of the nuclear dynamics in X-ray excited molecules. It implies that in large molecules dissociation may yield to heavy fragments on very short timescales owing to the internal motion of light linkages. In particular, the rotation of the C2H4-moiety in 1-bromo-2-chloroethane leads to the dissociation of C-C1 or C-Br bonds in C12p or Br3d core-excited states in similar to 7 is.

Ämnesord

NATURVETENSKAP  -- Fysik -- Annan fysik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences -- Other Physics Topics (hsv//eng)

Nyckelord

Molecules

Quantum chemistry

Degrees of freedom (mechanics)

Molecules

Potential energy

Quantum chemistry

Complex molecules

Core-excited state

Excited molecules

Heavy fragments

Multimode dynamics

Nuclear dynamics

Ultrafast dissociation

Unimolecular reactions

Publikations- och innehållstyp

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