skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: From gas-phase to liquid water chemical reactions: The F + (H2O) , n= 1–4 systems

Journal Article · · Chemical Physics Letters
; ;

Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
DG-FG02-97ER14748
OSTI ID:
1356264
Journal Information:
Chemical Physics Letters, Journal Name: Chemical Physics Letters Vol. 648 Journal Issue: C; ISSN 0009-2614
Publisher:
ElsevierCopyright Statement
Country of Publication:
Netherlands
Language:
English
Citation Metrics:
Cited by: 6 works
Citation information provided by
Web of Science

References (47)

The atomic fluorine + molecular hydrogen potential energy surface: the ecstasy and the agony journal December 1985
An efficient reformulation of the closed‐shell coupled cluster single and double excitation (CCSD) equations journal December 1988
Using Hessian Updating To Increase the Efficiency of a Hessian Based Predictor-Corrector Reaction Path Following Method journal October 2004
The Water Trimer journal July 2003
Low‐lying stationary points and torsional interconversions of cyclic (H 2 O) 4 : An ab initio study journal October 1995
Structural studies of the water tetramer journal January 2008
Reactant Vibrational Excitations Are More Effective than Translational Energy in Promoting an Early-Barrier Reaction F + H 2 O → HF + OH journal January 2013
Spectroscopic observation of resonances in the F + H2 reaction journal July 2015
Nonadiabatic reactive scattering in atom+triatom systems: Nascent rovibronic distributions in F+H[sub 2]O→HF+OH journal January 2009
An ab initio based full-dimensional global potential energy surface for FH 2 O(X 2 A ′ ) and dynamics for the F + H 2 O → HF + HO reaction journal September 2012
Spin-orbit corrected full-dimensional potential energy surfaces for the two lowest-lying electronic states of FH 2 O and dynamics for the F + H 2 O → HF + OH reaction journal February 2013
From Gas-Phase to Liquid-Water Chemical Reactions: The Fluorine Atom Plus Water Trimer System journal July 2015
Direct evidence for nonadiabatic dynamics in atom+polyatom reactions: Crossed-jet laser studies of F+D2O→DF+OD journal December 2005
The Transition State of the F + H2 Reaction journal December 1993
A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples journal February 1982
Measurement of quantum tunneling between chiral isomers of the cyclic water trimer journal September 1992
Wavefunction methods for the accurate characterization of water clusters: Wavefunction methods for accurate characterization of water clusters journal September 2013
Crossed jet reactive scattering dynamics of F+H2O→HF(v,J)+OH:HF(v,J) product quantum state distributions under single-collision conditions journal November 2008
F + (H 2 O) 2 Reaction: The Second Water Removes the Barrier journal May 2013
Photodetachment of F−(H2O)n (n=1–4): Observation of charge-transfer states [F−(H2O)n+] and the transition state of F+H2O hydrogen abstraction reaction journal August 2001
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen journal January 1989
Enhancement of bimolecular reactivity by a pre-reaction van der Waals complex: the case of F + H2O → HF + HO journal January 2013
The rate of the F + H2 reaction at very low temperatures journal January 2014
Imaging Dynamics on the F + H2O -> HF + OH Potential Energy Surfaces from Wells to Barriers journal January 2014
Accurate Determination of Barrier Height and Kinetics for the F + H 2 O → HF + OH Reaction journal August 2013
Optimal geometries and harmonic vibrational frequencies of the global minima of water clusters (H 2 O) n , n = 2–6, and several hexamer local minima at the CCSD(T) level of theory journal September 2013
Detailed Study of the Water Trimer Potential Energy Surface journal January 1995
A fifth-order perturbation comparison of electron correlation theories journal May 1989
Modulations of Transition-State Control of State-to-State Dynamics in the F + H 2 O → HF + OH Reaction journal February 2015
Transition-State Spectroscopy of Partial Wave Resonances in the F + HD Reaction journal March 2010
Accurate reaction paths using a Hessian based predictor–corrector integrator journal June 2004
Dynamically weighted multiconfiguration self-consistent field: Multistate calculations for F+H2O→HF+OH reaction paths journal April 2004
Quantum Theory of Chemical Reaction Dynamics journal March 1998
Adiabatic Connection for Kinetics journal June 2000
Terahertz Laser Vibration−Rotation Tunneling Spectroscopy of the Water Tetramer journal November 1997
Breakdown of the Born-Oppenheimer Approximation in the F+ o-D2 -> DF + D Reaction journal August 2007
Vibrational spectral signature of the proton defect in the three-dimensional H+(H2O)21 cluster journal May 2014
The entrance complex, transition state, and exit complex for the F + H2O → HF + OH reaction. Definitive predictions. Comparison with popular density functional methods journal January 2012
CHEMISTRY: Enhanced: Resonances in Reaction Dynamics journal March 2006
Full-dimensional, ab initio potential energy and dipole moment surfaces for water journal January 2009
Observation of Feshbach Resonances in the F + H2 -> HF + H Reaction journal March 2006
Benchmark Structures and Harmonic Vibrational Frequencies Near the CCSD(T) Complete Basis Set Limit for Small Water Clusters: (H 2 O) n  = 2, 3, 4, 5, 6 journal April 2015
Experimental and Theoretical Investigations of the Dissociation Energy ( D 0 ) and Dynamics of the Water Trimer, (H 2 O) 3 journal April 2013
The water dimer I: Experimental characterization journal July 2015
Transition States of Chemical Reactions journal December 1993
Global Search for Minimum Energy (H 2 O) n Clusters, n = 3−5 journal July 2005
Theoretical study of the water tetramer journal May 1997

Similar Records

Related Subjects