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Stereoselectivity in Autoionization Reactions of Hydrogenated Molecules by Metastable Noble Gas Atoms: The Role of Electronic Couplings
Author(s) -
Falcinelli Stefano,
Rosi Marzio,
Cavalli Simonetta,
Pirani Fernando,
Vecchiocattivi Franco
Publication year - 2016
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201601811
Subject(s) - chemistry , metastability , ionic bonding , autoionization , ionization , atomic physics , molecule , opacity , chemical physics , noble gas , computational chemistry , photoionization , ion , physics , quantum mechanics , organic chemistry
Focus in the present paper is on the analysis of total and partial ionization cross sections, measured in absolute value as a function of the collision energy, representative of the probability of ionic product formation in selected electronic states in Ne*−H 2 O, H 2 S, and NH 3 collisions. In order to characterize the imaginary part of the optical potential, related to electronic couplings, we generalize a methodology to obtain direct information on the opacity function of these reactions. Such a methodology has been recently exploited to test the real part of the optical potential (S. Falcinelli et al., Chem. Eur. J ., 2016 , 22 , 764–771). Depending on the balance of noncovalent contributions, the real part controls the approach of neutral reactants, the removal of ionic products, and the structure of the transition state. Strength, range, and stereoselectivity of electronic couplings, triggering these and many other reactions, are directly obtained from the present investigation.