Unimolecular reactions involved in the pyrolysis of acetylene have been studied using ab initio molecular orbital-self-consistent field (MO-SCF) methods. A multiconfiguration (MC-SCF) method has proved adequate to describe the reaction studied. In the case of acetylene -> vinylidene isomerization we also performed multireference double configuration interaction (MRDCI) calculations: we found that vinylidene is a real minimum on the surface and it could play an important role in other, more endothermic, reactions.

Ab initio potential energy surface for unimolecular reactions during thermal conversion of acetylene

A Palma;
1993

Abstract

Unimolecular reactions involved in the pyrolysis of acetylene have been studied using ab initio molecular orbital-self-consistent field (MO-SCF) methods. A multiconfiguration (MC-SCF) method has proved adequate to describe the reaction studied. In the case of acetylene -> vinylidene isomerization we also performed multireference double configuration interaction (MRDCI) calculations: we found that vinylidene is a real minimum on the surface and it could play an important role in other, more endothermic, reactions.
1993
Istituto per lo Studio dei Materiali Nanostrutturati - ISMN
Gas Phase reaction
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.14243/15563
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