title: Tunnelling in carbonic acid.
abstract: The cis,trans-conformer of carbonic acid (H2CO3), generated by near-infrared radiation, undergoes an unreported quantum mechanical tunnelling rotamerization with half-lives in cryogenic matrices of 4-20 h, depending on temperature and host material. First-principles quantum chemistry at high levels of theory gives a tunnelling half-life of about 1 h, quite near those measured for the fastest rotamerizations.
authors.affiliation: Institute of Organic Chemistry, Justus-Liebig University, Heinrich-Buff-Ring 17, D-35392 Giessen, Germany. prs@uni-giessen.de.
authors.forename: J Philipp
authors.initials: JP
authors.lastname: Wagner
authors.affiliation: Institute of Organic Chemistry, Justus-Liebig University, Heinrich-Buff-Ring 17, D-35392 Giessen, Germany. prs@uni-giessen.de.
authors.forename: Hans Peter
authors.initials: HP
authors.lastname: Reisenauer
authors.affiliation: Institute of Organic Chemistry, Justus-Liebig University, Heinrich-Buff-Ring 17, D-35392 Giessen, Germany. prs@uni-giessen.de.
authors.forename: Viivi
authors.initials: V
authors.lastname: Hirvonen
authors.affiliation: Center for Computational Quantum Chemistry and Department of Chemistry, University of Georgia, Athens, Georgia 30602, USA. wdallen@uga.edu.
authors.forename: Chia-Hua
authors.initials: CH
authors.lastname: Wu
authors.affiliation: Center for Computational Quantum Chemistry and Department of Chemistry, University of Georgia, Athens, Georgia 30602, USA. wdallen@uga.edu.
authors.forename: Joseph L
authors.initials: JL
authors.lastname: Tyberg
authors.affiliation: Center for Computational Quantum Chemistry and Department of Chemistry, University of Georgia, Athens, Georgia 30602, USA. wdallen@uga.edu.
authors.forename: Wesley D
authors.initials: WD
authors.lastname: Allen
authors.affiliation: Institute of Organic Chemistry, Justus-Liebig University, Heinrich-Buff-Ring 17, D-35392 Giessen, Germany. prs@uni-giessen.de.
authors.forename: Peter R
authors.initials: PR
authors.lastname: Schreiner