title: Competition between stacking and hydrogen bonding: theoretical study of the phenol...Ar cation and neutral complex and comparison to experiment.
abstract: Experimental results obtained previously for vdW-bonded and H-bonded phenol...argon (PhOH...Ar) complexes in their S(0) and D(0) states are combined with ab initio quantum-chemical theoretical results. Such a combination allows us to present a "complete" description of the geometry, relative energies, interaction energies and enthalpies of PhOH...Ar complexes. Based on a minimum-energy-path study, the transition structures and barrier heights related to transitions between stable conformers are also presented. For the presented structures, the agreement between the theoretical interaction enthalpy at 0 K with experimentally obtained values is very good. On the other hand, for numerical harmonic-frequency calculations we find a very poor performance for the neutral PhOH...Ar complex and complete failure for the studied complexes in their cationic form.
authors.affiliation: The Photon Science Institute, The University of Manchester, Manchester, UK.
authors.forename: Jirí
authors.initials: J
authors.lastname: Cerný
authors.forename: Xin
authors.initials: X
authors.lastname: Tong
authors.forename: Pavel
authors.initials: P
authors.lastname: Hobza
authors.forename: Klaus
authors.initials: K
authors.lastname: Müller-Dethlefs