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

Title: Mode specificity in the HF + OH → F + H2O reaction

Journal Article · · The Journal of Chemical Physics
DOI:https://doi.org/10.1063/1.4900445· OSTI ID:1224253
 [1];  [1];  [1]
  1. Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131, USA

Sponsoring Organization:
USDOE
Grant/Contract Number:
FG02-05ER15694
OSTI ID:
1224253
Journal Information:
The Journal of Chemical Physics, Journal Name: The Journal of Chemical Physics Vol. 141 Journal Issue: 16; ISSN 0021-9606
Publisher:
American Institute of PhysicsCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 19 works
Citation information provided by
Web of Science

References (66)

Four-Atom Reaction Dynamics journal October 1994
Space‐fixed vs body‐fixed axes in atom‐diatomic molecule scattering. Sudden approximations journal January 1974
Kinetic and dynamic studies of the Cl( 2 P u ) + H 2 O(X̃ 1 A 1 ) → HCl(X̃ 1 Σ + ) + OH(X̃ 2 Π) reaction on an ab initio based full-dimensional global potential energy surface of the ground electronic state of ClH 2 O journal August 2013
Communication: Some critical features of the potential energy surface for the Cl + H 2 O → HCl + OH forward and reverse reactions journal July 2013
A quasiclassical trajectory study of mode specific reaction dynamics in the Cl + HOD and H + HOD reactions journal September 1993
Concepts in reaction dynamics journal May 1972
Interpolated ab initio quantum scattering for the reaction of OH with HCl journal November 2000
A method to constrain vibrational energy in quasiclassical trajectory calculations journal September 1989
Controlling bimolecular reactions: Mode and bond selected reaction of water with translationally excited chlorine atoms journal January 1992
Fully quantal initial‐state‐selected reaction probabilities ( J =0) for a four‐atom system: H 2 ( v =0, 1, j =0)+OH( v =0,1, j =0)→H+H 2 O journal June 1994
Mode- and Bond-Selective Reactions of Chlorine Atoms with Highly Vibrationally Excited H2O and HOD journal September 1995
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
Mode selective chemistry in the reactions of OH with HBr and HCl journal September 1994
Intramolecular energy flow and nonadiabaticity in vibrationally mediated chemistry: Wave packet studies of Cl+H2O journal January 2002
Shape resonance in the H + D 2 O → D + HOD reaction: a full-dimensional quantum dynamics study journal January 2012
Fully converged integral cross sections of collision induced dissociation, four-center, and single exchange reactions, and accuracy of the centrifugal sudden approximation in H 2 + D 2 reaction journal March 2012
Quantum wavepacket method for state-to-state reactive cross sections journal January 2001
Relative efficacy of vibrational vs. translational excitation in promoting atom-diatom reactivity: Rigorous examination of Polanyi's rules and proposition of sudden vector projection (SVP) model journal June 2013
Calculation of multiple initial state selected reaction probabilities from Chebyshev flux-flux correlation functions: Influence of reactant internal excitations on H + H 2 O → OH + H 2 journal August 2011
Effects of reagent rotation and the accuracy of the centrifugal sudden approximation in the H2+CN reaction journal January 2000
Competition between abstraction and exchange channels in H + HCN reaction: Full-dimensional quantum dynamics journal December 2013
van der Waals Interactions in the Cl + HD Reaction journal November 1999
Quantum wave packet study of reactive and inelastic scattering between C(1D) and H2 journal December 2003
Rotational mode specificity in the Cl + CHD 3 → HCl + CD 3 reaction journal August 2014
Dynamically weighted multiconfiguration self-consistent field: Multistate calculations for F+H2O→HF+OH reaction paths journal April 2004
Quantum state-to-state cross sections for atom-diatom reactions: A Chebyshev real wave-packet approach journal August 2006
Six-dimensional and seven-dimensional quantum dynamics study of the OH + CH 4 → H 2 O + CH 3 reaction journal October 2013
Q UANTUM S CATTERING C ALCULATIONS ON C HEMICAL R EACTIONS journal October 2003
Vibrational and rotational effects in the Cl+HOD↔HCl+OD reaction journal March 1994
Quantum Dynamics of Chemical Reactions book August 2007
Full‐dimensional time‐dependent treatment for diatom–diatom reactions: The H 2 +OH reaction journal July 1994
Full-dimensional quantum wave packet study of rotationally inelastic transitions in H2+H2 collision journal September 2002
Experimental and Theoretical Differential Cross Sections for a Four-Atom Reaction: HD + OH -> H2O + D journal July 2011
Quantum mechanical close coupling approach to molecular collisions. j z ‐conserving coupled states approximation journal March 1974
Vectorization of the general Monte Carlo classical trajectory program VENUS journal October 1991
Vibrational State Control of Bimolecular Reactions:  Discovering and Directing the Chemistry journal October 1999
Time-Dependent Wave Packet Approach to State-to-State Reactive Scattering and Application to H + O 2 Reaction journal January 1996
Effects of reactant rotational excitation on reactivity: Perspectives from the sudden limit journal January 2014
Spectral projection approach to the quantum scattering calculations journal May 1995
Communication: Covalent nature of X⋯H 2 O (X = F, Cl, and Br) interactions journal April 2013
Reactant Vibrational Excitations Are More Effective than Translational Energy in Promoting an Early-Barrier Reaction F + H 2 O → HF + OH journal January 2013
Discrete-Variable Representations and their Utilization book January 2000
Nonadiabatic reactive scattering in atom+triatom systems: Nascent rovibronic distributions in F+H[sub 2]O→HF+OH journal January 2009
Evolution of quantum system in order domain of Chebyshev operator journal September 1996
Quantum state resolved scattering dynamics of F+HCl→HF(v,J)+Cl journal September 2007
Quantum dynamics of complex-forming bimolecular reactions journal January 2012
Control of Mode/Bond Selectivity and Product Energy Disposal by the Transition State: X + H 2 O (X = H, F, O( 3 P), and Cl) Reactions journal September 2013
Fully converged integral cross sections of diatom-diatom reactions and the accuracy of the centrifugal sudden approximation in the H2+OH reaction journal March 1999
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
Quasi‐classical Trajectory Study of F+H 2 O→HF+OH Reaction: Influence of Barrier Height, Reactant Rotational Excitation, and Isotopic Substitution journal December 2013
Quantum dynamics with real wave packets, including application to three-dimensional (J=0)D+H2→HD+H reactive scattering journal January 1998
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
Effects of reactant rotation on the dynamics of the OH + CH 4 → H 2 O + CH 3 reaction: A six-dimensional study journal February 2014
Evaluation of HF product distributions deduced from infrared chemiluminiscence. II. F atom reactions journal March 1985
Quantum Dynamics of the HO + CO → H + CO 2 Reaction on an Accurate Potential Energy Surface journal August 2012
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
Accuracy of the centrifugal sudden approximation in the H+H2O reaction and accurate integral cross sections for the H+H2O→H2+OH abstraction reaction journal December 2002
Six-dimensional quantum calculations of highly excited vibrational energy levels of hydrogen peroxide and its deuterated isotopomers journal March 2001
Mode Specificity and Product Energy Disposal in Unimolecular Reactions: Insights from the Sudden Vector Projection Model journal March 2014
Comparison of second-order split operator and Chebyshev propagator in wave packet based state-to-state reactive scattering calculations journal May 2009
First-Principles Theory for the H + H2O, D2O Reactions journal November 2000
A quasiclassical trajectory calculation of the atomic hydrogen + ethylene .fwdarw. ethyl bimolecular rate constant journal November 1983
Time-dependent and time-independent wavepacket approaches to reactive scattering and photodissociation dynamics journal July 2008
Infrared chemiluminescence and energy partitioning from reactions of fluorine atoms with hydrides of carbon, silicon, oxygen, sulfur, nitrogen, and phosphorus journal March 1973

Similar Records

Mode specificity in bond selective reactions F + HOD → HF + OD and DF + OH
Journal Article · Thu May 07 00:00:00 EDT 2015 · Journal of Chemical Physics · OSTI ID:1224253

Communication: Mode specific quantum dynamics of the F + CHD3 → HF + CD3 reaction
Journal Article · Sat May 07 00:00:00 EDT 2016 · Journal of Chemical Physics · OSTI ID:1224253

Final state-resolved mode specificity in HX + OH → X + H 2 O (X = F and Cl) reactions: A quasi-classical trajectory study
Journal Article · Sat Feb 28 00:00:00 EST 2015 · Journal of Chemical Physics · OSTI ID:1224253

Related Subjects