From ab Initio Potential Energy Surfaces to State-Resolved Reactivities: X + H 2 O ↔ HX + OH [X = F, Cl, and O( 3 P)] Reactions

Li, Jun; Jiang, Bin; Song, Hongwei; Ma, Jianyi; Zhao, Bin; Dawes, Richard; Guo, Hua

doi:10.1021/acs.jpca.5b02510

Title: From ab Initio Potential Energy Surfaces to State-Resolved Reactivities: X + H ₂ O ↔ HX + OH [X = F, Cl, and O( ³ P)] Reactions

Abstract

Here, we survey the recent advances in theoretical understanding of quantum state resolved dynamics, using the title reactions as examples. It is shown that the progress was made possible by major developments in two areas. First, an accurate analytical representation of many high-level ab initio points over a large configuration space can now be made with high fidelity and the necessary permutation symmetry. The resulting full-dimensional global potential energy surfaces enable dynamical calculations using either quasi-classical trajectory or more importantly quantum mechanical methods. The second advance is the development of accurate and efficient quantum dynamical methods, which are necessary for providing a reliable treatment of quantum effects in reaction dynamics such as tunneling, resonances, and zero-point energy. The powerful combination of the two advances has allowed us to achieve a quantitatively accurate characterization of the reaction dynamics, which unveiled rich dynamical features such as steric steering, strong mode specificity, and bond selectivity. The dependence of reactivity on reactant modes can be rationalized by the recently proposed sudden vector projection model, which attributes the mode specificity and bond selectivity to the coupling of reactant modes with the reaction coordinate at the relevant transition state. The deeper insights provided by these theoreticalmore »« less

Authors:

Li, Jun ^[1]; Jiang, Bin ^[2]; Song, Hongwei ^[2]; Ma, Jianyi ^[3]; Zhao, Bin ^[2]; Dawes, Richard ^[4]; Guo, Hua ^[2]

Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131, United States, School of Chemistry and Chemical Engineering, Chongqing University, Chongqing 400044, China
Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131, United States
Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, Sichuan 610065, China
Department of Chemistry, Missouri University of Science and Technology, Rolla, Missouri 65409, United States

Publication Date:: Thu May 07 00:00:00 EDT 2015

Research Org.:: Univ. of New Mexico, Albuquerque, NM (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1179584

Alternate Identifier(s):: OSTI ID: 1454435

Grant/Contract Number:: FG02-05ER15694; SC0010616

Resource Type:: Published Article

Journal Name:: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

Additional Journal Information:: Journal Name: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory Journal Volume: 119 Journal Issue: 20; Journal ID: ISSN 1089-5639

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats


                    Li, Jun, Jiang, Bin, Song, Hongwei, Ma, Jianyi, Zhao, Bin, Dawes, Richard, and Guo, Hua. From ab Initio Potential Energy Surfaces to State-Resolved Reactivities: X + H 2 O ↔ HX + OH [X = F, Cl, and O( 3 P)] Reactions.  United States: N. p., 2015. 
Web.  doi:10.1021/acs.jpca.5b02510.

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                    Li, Jun, Jiang, Bin, Song, Hongwei, Ma, Jianyi, Zhao, Bin, Dawes, Richard, & Guo, Hua. From ab Initio Potential Energy Surfaces to State-Resolved Reactivities: X + H 2 O ↔ HX + OH [X = F, Cl, and O( 3 P)] Reactions.  United States.  https://doi.org/10.1021/acs.jpca.5b02510

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                    Li, Jun, Jiang, Bin, Song, Hongwei, Ma, Jianyi, Zhao, Bin, Dawes, Richard, and Guo, Hua. Thu .  
"From ab Initio Potential Energy Surfaces to State-Resolved Reactivities: X + H 2 O ↔ HX + OH [X = F, Cl, and O( 3 P)] Reactions".  United States.  https://doi.org/10.1021/acs.jpca.5b02510.

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@article{osti_1179584,

  title        = {From ab Initio Potential Energy Surfaces to State-Resolved Reactivities: X + H 2 O ↔ HX + OH [X = F, Cl, and O( 3 P)] Reactions},

  author       = {Li, Jun and Jiang, Bin and Song, Hongwei and Ma, Jianyi and Zhao, Bin and Dawes, Richard and Guo, Hua},

  abstractNote = {Here, we survey the recent advances in theoretical understanding of quantum state resolved dynamics, using the title reactions as examples. It is shown that the progress was made possible by major developments in two areas. First, an accurate analytical representation of many high-level ab initio points over a large configuration space can now be made with high fidelity and the necessary permutation symmetry. The resulting full-dimensional global potential energy surfaces enable dynamical calculations using either quasi-classical trajectory or more importantly quantum mechanical methods. The second advance is the development of accurate and efficient quantum dynamical methods, which are necessary for providing a reliable treatment of quantum effects in reaction dynamics such as tunneling, resonances, and zero-point energy. The powerful combination of the two advances has allowed us to achieve a quantitatively accurate characterization of the reaction dynamics, which unveiled rich dynamical features such as steric steering, strong mode specificity, and bond selectivity. The dependence of reactivity on reactant modes can be rationalized by the recently proposed sudden vector projection model, which attributes the mode specificity and bond selectivity to the coupling of reactant modes with the reaction coordinate at the relevant transition state. The deeper insights provided by these theoretical studies have advanced our understanding of reaction dynamics to a new level.},

  doi          = {10.1021/acs.jpca.5b02510},

  journal      = {Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory},

  number       = 20,

  volume       = 119,

  place        = {United States},

  year         = {Thu May 07 00:00:00 EDT 2015},

  month        = {Thu May 07 00:00:00 EDT 2015}

}

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Reactant Vibrational Excitations Are More Effective than Translational Energy in Promoting an Early-Barrier Reaction F + H ₂ O → HF + OH
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Matzkies, Frank; Manthe, Uwe
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Clary, David C.
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Otto, R.; Ma, J.; Ray, A. W.
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de Oliveira-Filho, Antonio G. S.; Ornellas, Fernando R.; Bowman, Joel M.
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Title: From ab Initio Potential Energy Surfaces to State-Resolved Reactivities: X + H 2 O ↔ HX + OH [X = F, Cl, and O( 3 P)] Reactions

Abstract

Citation Formats

Dynamics of Bimolecular Reactions of Vibrationally Highly Excited Molecules: Quasiclassical Trajectory Studies journal, August 2005

Energy Disposal and Thermal Rate Constants for the OH + HBr and OH + DBr Reactions: Quasiclassical Trajectory Calculations on an Accurate Potential Energy Surface journal, October 2014

Quantum approaches to polyatomic reaction dynamics journal, March 2013

Space‐fixed vs body‐fixed axes in atom‐diatomic molecule scattering. Sudden approximations journal, January 1974

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 bond specific chemistry in the reaction H+HOD→H2+OD, HD+OH journal, June 1992

Interpolated ab initio quantum scattering for the reaction of OH with HCl journal, November 2000

A Chebyshev method for state-to-state reactive scattering using reactant-product decoupling: OH + H 2 → H 2 O + H journal, August 2013

Quantum mechanical rate constants for bimolecular reactions journal, November 1983

Controlling bimolecular reactions: Mode and bond selected reaction of water with translationally excited chlorine atoms journal, January 1992

An investigation of the F+H2 reaction based on a full ab initio description of the open-shell character of the F(2P) atom journal, December 2000

Neural Networks in Chemical Reaction Dynamics January 2012

Full-Dimensional Wave Packet Studies of Collisional Vibrational Relaxation of Both p - and o -H 2 journal, June 2003

Product representation of potential energy surfaces journal, May 1996

Descriptions of surface chemical reactions using a neural network representation of the potential-energy surface journal, March 2006

Mode selective chemistry in the reactions of OH with HBr and HCl journal, September 1994

Tracking the energy flow along the reaction path journal, July 2008

Potential Energy Surfaces Fitted by Artificial Neural Networks journal, March 2010

Permutation invariant polynomial neural network approach to fitting potential energy surfaces. III. Molecule-surface interactions journal, July 2014

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

Quantum mechanical transition state theory and a new semiclassical model for reaction rate constants journal, September 1974

Neural network-based approaches for building high dimensional and quantum dynamics-friendly potential energy surfaces journal, October 2014

Quantum wave packet study of reactive and inelastic scattering between C(1D) and H2 journal, December 2003

Quasi-classical trajectory study of the H + CO 2 → HO + CO reaction on a new ab initio based potential energy surface journal, July 2012

Dynamically weighted multiconfiguration self-consistent field: Multistate calculations for F+H2O→HF+OH reaction paths journal, April 2004

Higher-order split operator schemes for solving the Schrödinger equation in the time-dependent wave packet method: applications to triatomic reactive scattering calculations journal, January 2012

Vibrational and rotational effects in the Cl+HOD↔HCl+OD reaction journal, March 1994

Representing molecule-surface interactions with symmetry-adapted neural networks journal, July 2007

Potential surfaces and dynamics of the O(P3)+H2O(XA111)→OH(XΠ2)+OH(XΠ2) reaction journal, May 2005

Direct Dynamics Simulations journal, July 2003

Vibrational self-consistent field method for many-mode systems: A new approach and application to the vibrations of CO adsorbed on Cu(100) journal, December 1997

Probing the new bond in the vibrationally controlled bimolecular reaction of O with HOD(4νOH) journal, November 2000

Full‐dimensional time‐dependent treatment for diatom–diatom reactions: The H 2 +OH reaction journal, July 1994

Experimental and Theoretical Differential Cross Sections for a Four-Atom Reaction: HD + OH -> H2O + D journal, July 2011

Mode specificity in the H+HOD reaction Full-dimensional quantum study journal, January 1997

Bond‐selected bimolecular chemistry: H+HOD(4ν OH )→OD+H 2 journal, May 1990

Reactive Scattering Cross Sections III: Quasiclassical and Semiclassical Methods book, January 1979

An ab initio spin–orbit-corrected potential energy surface and dynamics for the F + CH4 and F + CHD3 reactions journal, January 2011

Nonadiabatic reactive scattering in atom+triatom systems: Nascent rovibronic distributions in F+H[sub 2]O→HF+OH journal, January 2009

Chemical dynamics of vibrationally excited molecules: Controlling reactions in gases and on surfaces journal, September 2008

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

Ab initio computed diabatic potential energy surfaces of OH–HCl journal, June 2005

Insights into the bond-selective reaction of Cl + HOD(n OH ) → HCl + OD journal, January 2015

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

Nitrous oxide dimer: A new potential energy surface and rovibrational spectrum of the nonpolar isomer journal, October 2010

Ab initio analysis of the transition states on the lowest triplet H2O2 potential surface journal, June 1999

Neural network potential-energy surfaces in chemistry: a tool for large-scale simulations journal, January 2011

O-atom exchange in O(3P)+H2O(1A1) collisions journal, January 2012

Ab initio direct molecular dynamics study of the fragmentation of F(H2O) complex generated by photodetachment of F−(H2O) anion complex journal, September 2002

Spin–orbit corrected potential energy surface features for the I (2P3/2) + H2O → HI + OH forward and reverse reactions journal, January 2014

Mode selectivity in reactions of H with HOD(100), HOD(001), and HOD(002) journal, May 1992

Quasiclassical trajectory calculations for the OH( X 2 Π) and OD( X 2 Π)+HBr reactions: Energy partitioning and rate constants journal, December 1996

Probing the transition state via photoelectron and photodetachment spectroscopy of H3O- journal, August 2002

Reaction and electronic excitation in crossed-beams collisions of low-energy O ( 3 P ) atoms with H 2 O and CO 2 journal, November 1990

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Ab Initio Wavenumber Accurate Spectroscopy: 1 CH 2 and HCN Vibrational Levels on Automatically Generated IMLS Potential Energy Surfaces † journal, April 2009

State-To-State Integral Cross Section for the H + H 2 O → H 2 + O H Abstraction Reaction journal, December 2002

Bond-Selected Chemistry: Vibrational State Control of Photodissociation and Bimolecular Reaction journal, January 1996

Communication: An accurate global potential energy surface for the ground electronic state of ozone journal, November 2013

Communication: A chemically accurate global potential energy surface for the HO + CO → H + CO 2 reaction journal, January 2012

Concepts in reaction dynamics journal, May 1972

A global potential energy surface for the H 2 + OH ↔ H 2 O + H reaction using neural networks journal, April 2013

Molecular dissociation of hydrogen peroxide (HOOH) on a neural network ab initio potential surface with a new configuration sampling method involving gradient fitting journal, July 2009

Thermal flux based analysis of state-to-state reaction probabilities journal, May 2012

Mode- and Bond-Selective Reactions of Chlorine Atoms with Highly Vibrationally Excited H2O and HOD journal, September 1995

Mode Specificity, Bond Selectivity, and Product Energy Disposal in X + CH 4 /CHD 3 (X=H, F, O( 3 P), Cl, and OH) Hydrogen Abstraction Reactions: Perspective from Sudden Vector Projection Model journal, May 2014

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

Theoretical study of the reaction rates of OH+OH ⇔ H2O+O journal, January 1989

A quasiclassical trajectory study of reagent vibrational excitation effects in the OH+H 2 →H 2 O+H reaction journal, January 1981

Chemical reaction dynamics with molecular beams journal, February 2000

Development of Accurate Quantum Dynamical Methods for Tetraatomic Reactions journal, April 1997

Intramolecular energy flow and nonadiabaticity in vibrationally mediated chemistry: Wave packet studies of Cl+H2O journal, January 2002

Final state-resolved mode specificity in HX + OH → X + H 2 O (X = F and Cl) reactions: A quasi-classical trajectory study journal, February 2015

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

Quantum mechanical calculation of the OH+HCl→H2O+Cl reaction rate: Full-dimensional accurate, centrifugal sudden, and J -shifting results journal, May 2003

Explicitly correlated MRCI-F12 potential energy surfaces for methane fit with several permutation invariant schemes and full-dimensional vibrational calculations journal, March 2015

Title: From ab Initio Potential Energy Surfaces to State-Resolved Reactivities: X + H ₂ O ↔ HX + OH [X = F, Cl, and O( ³ P)] Reactions

Dynamics of Bimolecular Reactions of Vibrationally Highly Excited Molecules: Quasiclassical Trajectory Studies
journal, August 2005

Energy Disposal and Thermal Rate Constants for the OH + HBr and OH + DBr Reactions: Quasiclassical Trajectory Calculations on an Accurate Potential Energy Surface
journal, October 2014

Quantum approaches to polyatomic reaction dynamics
journal, March 2013

Space‐fixed vs body‐fixed axes in atom‐diatomic molecule scattering. Sudden approximations
journal, January 1974

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 bond specific chemistry in the reaction H+HOD→H2+OD, HD+OH
journal, June 1992

Interpolated ab initio quantum scattering for the reaction of OH with HCl
journal, November 2000

A Chebyshev method for state-to-state reactive scattering using reactant-product decoupling: OH + H ₂ → H ₂ O + H
journal, August 2013

Quantum mechanical rate constants for bimolecular reactions
journal, November 1983

Controlling bimolecular reactions: Mode and bond selected reaction of water with translationally excited chlorine atoms
journal, January 1992

An investigation of the F+H2 reaction based on a full ab initio description of the open-shell character of the F(2P) atom
journal, December 2000

Neural Networks in Chemical Reaction Dynamics
January 2012

Full-Dimensional Wave Packet Studies of Collisional Vibrational Relaxation of Both p - and o -H ₂
journal, June 2003

Product representation of potential energy surfaces
journal, May 1996

Descriptions of surface chemical reactions using a neural network representation of the potential-energy surface
journal, March 2006

Mode selective chemistry in the reactions of OH with HBr and HCl
journal, September 1994

Tracking the energy flow along the reaction path
journal, July 2008

Potential Energy Surfaces Fitted by Artificial Neural Networks
journal, March 2010

Permutation invariant polynomial neural network approach to fitting potential energy surfaces. III. Molecule-surface interactions
journal, July 2014

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

Quantum mechanical transition state theory and a new semiclassical model for reaction rate constants
journal, September 1974

Neural network-based approaches for building high dimensional and quantum dynamics-friendly potential energy surfaces
journal, October 2014

Quantum wave packet study of reactive and inelastic scattering between C(1D) and H2
journal, December 2003

Quasi-classical trajectory study of the H + CO ₂ → HO + CO reaction on a new ab initio based potential energy surface
journal, July 2012

Dynamically weighted multiconfiguration self-consistent field: Multistate calculations for F+H2O→HF+OH reaction paths
journal, April 2004

Higher-order split operator schemes for solving the Schrödinger equation in the time-dependent wave packet method: applications to triatomic reactive scattering calculations
journal, January 2012

Vibrational and rotational effects in the Cl+HOD↔HCl+OD reaction
journal, March 1994

Representing molecule-surface interactions with symmetry-adapted neural networks
journal, July 2007

Potential surfaces and dynamics of the O(P3)+H2O(XA111)→OH(XΠ2)+OH(XΠ2) reaction
journal, May 2005

Direct Dynamics Simulations
journal, July 2003

Vibrational self-consistent field method for many-mode systems: A new approach and application to the vibrations of CO adsorbed on Cu(100)
journal, December 1997

Probing the new bond in the vibrationally controlled bimolecular reaction of O with HOD(4νOH)
journal, November 2000

Full‐dimensional time‐dependent treatment for diatom–diatom reactions: The H ₂ +OH reaction
journal, July 1994

Experimental and Theoretical Differential Cross Sections for a Four-Atom Reaction: HD + OH -> H2O + D
journal, July 2011

Mode specificity in the H+HOD reaction Full-dimensional quantum study
journal, January 1997

Bond‐selected bimolecular chemistry: H+HOD(4ν _OH )→OD+H ₂
journal, May 1990

Reactive Scattering Cross Sections III: Quasiclassical and Semiclassical Methods
book, January 1979

An ab initio spin–orbit-corrected potential energy surface and dynamics for the F + CH4 and F + CHD3 reactions
journal, January 2011

Nonadiabatic reactive scattering in atom+triatom systems: Nascent rovibronic distributions in F+H[sub 2]O→HF+OH
journal, January 2009

Chemical dynamics of vibrationally excited molecules: Controlling reactions in gases and on surfaces
journal, September 2008

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

Ab initio computed diabatic potential energy surfaces of OH–HCl
journal, June 2005

Insights into the bond-selective reaction of Cl + HOD(n _OH ) → HCl + OD
journal, January 2015

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

Nitrous oxide dimer: A new potential energy surface and rovibrational spectrum of the nonpolar isomer
journal, October 2010

Ab initio analysis of the transition states on the lowest triplet H2O2 potential surface
journal, June 1999

Neural network potential-energy surfaces in chemistry: a tool for large-scale simulations
journal, January 2011

O-atom exchange in O(3P)+H2O(1A1) collisions
journal, January 2012

Ab initio direct molecular dynamics study of the fragmentation of F(H2O) complex generated by photodetachment of F−(H2O) anion complex
journal, September 2002

Spin–orbit corrected potential energy surface features for the I (2P3/2) + H2O → HI + OH forward and reverse reactions
journal, January 2014

Mode selectivity in reactions of H with HOD(100), HOD(001), and HOD(002)
journal, May 1992

Quasiclassical trajectory calculations for the OH( X ² Π) and OD( X ² Π)+HBr reactions: Energy partitioning and rate constants
journal, December 1996

Probing the transition state via photoelectron and photodetachment spectroscopy of H3O-
journal, August 2002

Reaction and electronic excitation in crossed-beams collisions of low-energy O $(^{3}$ P ) atoms with $H_{2}$ O and ${CO}_{2}$
journal, November 1990

Classical dynamics of state-resolved hyperthermal O( ³ P) + H ₂ O( ¹ A ₁ ) collisions
journal, February 2013

First-Principles Theory for the H + H2O, D2O Reactions
journal, November 2000

Ab Initio Wavenumber Accurate Spectroscopy: ¹ CH ₂ and HCN Vibrational Levels on Automatically Generated IMLS Potential Energy Surfaces ^†
journal, April 2009

State-To-State Integral Cross Section for the $H + H_{2} O \to H_{2} + O H$ Abstraction Reaction
journal, December 2002

Bond-Selected Chemistry: Vibrational State Control of Photodissociation and Bimolecular Reaction
journal, January 1996

Communication: An accurate global potential energy surface for the ground electronic state of ozone
journal, November 2013

Communication: A chemically accurate global potential energy surface for the HO + CO → H + CO ₂ reaction
journal, January 2012

Concepts in reaction dynamics
journal, May 1972

A global potential energy surface for the H ₂ + OH ↔ H ₂ O + H reaction using neural networks
journal, April 2013

Molecular dissociation of hydrogen peroxide (HOOH) on a neural network ab initio potential surface with a new configuration sampling method involving gradient fitting
journal, July 2009

Thermal flux based analysis of state-to-state reaction probabilities
journal, May 2012

Mode- and Bond-Selective Reactions of Chlorine Atoms with Highly Vibrationally Excited H2O and HOD
journal, September 1995

Mode Specificity, Bond Selectivity, and Product Energy Disposal in X + CH ₄ /CHD ₃ (X=H, F, O( ³ P), Cl, and OH) Hydrogen Abstraction Reactions: Perspective from Sudden Vector Projection Model
journal, May 2014

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

Theoretical study of the reaction rates of OH+OH ⇔ H2O+O
journal, January 1989

A quasiclassical trajectory study of reagent vibrational excitation effects in the OH+H ₂ →H ₂ O+H reaction
journal, January 1981

Chemical reaction dynamics with molecular beams
journal, February 2000

Development of Accurate Quantum Dynamical Methods for Tetraatomic Reactions
journal, April 1997

Intramolecular energy flow and nonadiabaticity in vibrationally mediated chemistry: Wave packet studies of Cl+H2O
journal, January 2002

Final state-resolved mode specificity in HX + OH → X + H ₂ O (X = F and Cl) reactions: A quasi-classical trajectory study
journal, February 2015

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

Quantum mechanical calculation of the OH+HCl→H2O+Cl reaction rate: Full-dimensional accurate, centrifugal sudden, and J -shifting results
journal, May 2003

Explicitly correlated MRCI-F12 potential energy surfaces for methane fit with several permutation invariant schemes and full-dimensional vibrational calculations
journal, March 2015

Quasiclassical trajectory studies using 3D spline interpolation of a b i n i t i o surfaces
journal, July 1975

Competition between abstraction and exchange channels in H + HCN reaction: Full-dimensional quantum dynamics
journal, December 2013