Quantum simulation of phenol-water clusters.
The Journal of Physical Chemistry A
5590 - 5599.
We investigate the vibrational ground-state structure and energetics of phenol-(H2O)(n) (n = 2-5) hydrogen-bonded clusters using the rigid-body diffusion quantum Monte Carlo method. We find that the complexes of small size (n < 5) are similar to related pure-water clusters(H2O)(n+1) and that quantum zero-point effects influence their structure. We calculate the vibrational ground-state structure of phenol- (H2O)(5) and show that pi-hydrogen bonding between water and the aromatic cycle may be relevant in explaining unusual features of the experimental jet-cooled infrared spectrum
|Title:||Quantum simulation of phenol-water clusters|
|Additional information:||Journal Article JUN 15 327DW Clary DC Univ London Univ Coll, Dept Chem, 20 Gordon St, London WC1H 0AJ, England J PHYS CHEM A|
|Keywords:||AB- INITIO, CLUSTER, CLUSTERS, COMPLEX, COMPLEXES, cycle, Diffusion, DIFFUSION MONTE-CARLO, DOUBLE-RESONANCE SPECTROSCOPY, effects, energy, experimental, Geometry, Infrared, INFRARED-SPECTRA, INTERMOLECULAR VIBRATIONS, May, MOLECULES, PHYS, RELAXATION, S-1, SIMULATION, size, SPECTRA, SPECTRUM, Structure, Water|
|UCL classification:||UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry|
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