Open AccessSpectroscopy and Quantum-Dynamics: From Vibrations to Reactions
Author(s) -
David Luckhaus
Publication year - 2002
Publication title -
chimia
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.387
H-Index - 55
eISSN - 2673-2424
pISSN - 0009-4293
DOI - 10.2533/000942902777680838
Subject(s) - chemical dynamics , chemical physics , quantum chemistry , reactivity (psychology) , quantum , chemistry , molecule , spectroscopy , molecular dynamics , motion (physics) , electronic structure , statistical physics , computational chemistry , physics , classical mechanics , quantum mechanics , medicine , supramolecular chemistry , alternative medicine , pathology
The physical understanding of chemical reactivity builds on the connection between structural and dynamical molecular properties, such as the specific dynamical properties of functional groups which determine a molecule's chemical behavior. Studies of OH- and NH2 groups in different environments demonstrate how experiment and theory combine to draw a detailed picture of the molecular quantum-dynamics. The hydrogen motion in a series of model systems elucidates important aspects of the N/O/H chemistry, with implications for radical and atmospheric chemistry. In perfect analogy to the separation of electronic and nuclear motion in the Born-Oppenheimer approximation, characteristic motions of individual structural features are adiabatically separated from the overall system dynamics. This phenomenon of vibrational adiabaticity will play a central role in the understanding of the microscopic foundations of empirical structure–reactivity relationships.