Potential energy surfaces,; Ab initio calculations,; Isolated state decay; Non-adiabatic reactions; Correlation functions; Photoelectron spectroscopy; RRKM/QET
Abstract :
[en] Reaction mechanisms can be determined from ab initio calculations of potential energy surfaces. Their complicated nature explains the frequent success of statistical theories, but non-statistical behaviour is also accounted for. A certain correlation between structure and reactivity can be established, subject to many qualifications. Information on the nuclear motion on the potential energy surfaces of an ionized molecule can be extracted from a photoelectron spectrum by a Fourier transform operation.
Research Center/Unit :
Laboratoire de Dynamique Moléculaire
Disciplines :
Chemistry
Author, co-author :
Lorquet, Jean-Claude ; Université de Liège - ULiège > Services généraux (Faculté des sciences) > Relations académiques et scientifiques (Sciences)
Leyh, Bernard ; Université de Liège - ULiège > Département de chimie (sciences) > Laboratoire de dynamique moléculaire
Language :
English
Title :
Potential Energy Surfaces and Theory of Unimolecular Dissociation.
Alternative titles :
[fr] Surfaces d'énergie potentielle et théorie des dissociations unimoléculaires
