Lawrence Harding

Senior Chemist,
Chemical Dynamics in the Gas Phase
Argonne National Laboratory
Bldg. 200, Room R111
Chemistry Division
Argonne, IL 60439
Phone: 630-252-3591
Fax: 630-252-9292
E-mail: harding@anl.gov

Areas of Research and Expertise:

Applications of Ab Initio electronic structure theory to reactive
and non-reactive potential energy surfaces.

Recent Publications

Thermal Rate Constant and Branching Ratio for CN + HD
® HCN/DCN + D/H from T = 293 to 375 K, G. He,
I. Tokue, L. B. Harding, and R. G. Macdonald, J. Phys.
Chem. A 102 (39), 7653-7661 (1998)

A Theoretical Analysis of the Reaction of H with C₂H₅,
L. B. Harding and S. J. Klippenstein, 27th Symposium
(International) on Combustion, 151-157 (1998)

New Studies of the Unimolecular Reaction NO₂ « O
+ NO. Part 2. Relation Between High Pressure Rate
Constants and Potential Parameters, L. B. Harding,
H. Stark, J. Troe, and V. G. Ushakov, Phys. Chem.
Chem. Phys. 1, 63-72 (1999)

Exploring the Reaction Dynamics of Nitrogen Atoms: A
Combined Crossed Beam and Theoretical Study of N(²D)
+ D₂ ® ND + D, M. Alagia, N. Balucani, L. Cartechini,
P. Casavecchia, G. G. Volpi, L. A. Pederson, G. C. Schatz,
G. Lendvay, L. B. Harding, T. Hollebeek, T.-S. Ho, and
H. Rabitz, J. Chem. Phys. 110 (18), 8857-8860 (1999)

Potential Energy Surface and Quasiclassical Trajectory
Studies of the N(²D) + H₂ Reaction, L. A. Pederson,
G. C. Schatz, T.-S. Ho, T. Hollebeek, H. Rabitz,
L. B. Harding, and G. Lendvay, J. Chem. Phys. 110 (18),
9091-9100 (1999)

A Theoretical Study of the Kinetics of C₂H₃ + H,
S. J. Klippenstein and L. B. Harding, Invited Article,
Phys. Chem. Chem. Phys. 1, 989-997 (1999)

A Direct Transition State Theory Based Study of Methyl
Radical Recombination Kinetics, S. J. Klippenstein and
L. B. Harding, J. Phys. Chem. A 103 (47), 9388-9398
(1999)

An Empirical Potential Energy Surface of the Ne-OH/D
Complexes, H.-S. Lee, A. B. McCoy, L. B. Harding,
C. C. Carter, and T. A. Miller, J. Chem. Phys. 111 (22),
10053-10060 (1999)

Reaction of H with Highly Vibrationally Excited Water:
Activated or Not?, G. C. Schatz, G. Wu, G. Lendvay,
D.-C. Fang, and L. B. Harding, Faraday Discuss. 113,
151-165 (1999)

Classical Trajectory Calculations of the High Pressure
Limiting Rate Constants and of Specific Rate Constants
for the Reaction H + O₂ ® HO₂: Dynamic Isotope Effects
Between Tritium + O₂ and Muonium + O₂, L. B. Harding,
J. Troe, and V. G. Ushakov. Phys. Chem. Chem. Phys. 2,
631-642 (2000)

A Summary of "A Direct Transition State Theory Based
Study of Methyl Radical Recombination Kinetics",
S. J. Klippenstein and L. B. Harding, J. Phys. Chem. A
104 (11), 2351-2354 (2000)

Potential Energy Surface of the à State of NH₂ and the
Role of Excited States in the N(²D) + H₂ Reaction,
L. A. Pederson, G. C. Schatz, T. Hollebeek, T.-S. Ho,
H. Rabitz, and L. B. Harding, J. Phys. Chem. A 104, (11),
2301-2307 (2000)

Initiation in H₂/O₂: Rate Constants for H₂+O₂ ® H+HO₂
at High Temperature, J. V. Michael, J. W. Sutherland,
L. B. Harding, and A. F. Wagner, 28th Symposium
(International) on Combustion 28,1471-1478 (2000)

Theoretical Kinetic Estimates for the Recombination of
Hydrogen Atoms with Propargyl and Allyl Radicals,
L. B. Harding and S. J. Klippenstein, 28th Symposium
(International) on Combustion 28,1503-1509 (2000)

Barrier to Methyl Radical Internal Rotation of
1-Methylvinoxy Radical in the X(²A") and B(²A") States:
Experiment and Theory, S. Williams, L. B. Harding,
J. F. Stanton, and J. C. Weisshaar, J. Phys. Chem. A
104,10131-10138 (2000)

A New Potential Surface and Quasiclassical Trajectory
Study of H+H₂O ® OH+H₂, G.-S. Wu, G. C. Schatz,
G. Lendvay, D.-C. Fang, L. B. Harding, J. Chem. Phys.
113, 3150-3161 (2000)

Statistical Rate Theory for the HO+O ® HO₂ ® H+O₂
Reactions System: SACM/CT Calculations Between 0 and
5000 K, L. B. Harding, A. I. Maergoiz, J. Troe, and
V. G. Ushakov, J. Chem. Phys. 113, 11019-11034 (2000)

Exploring the OH+CO Reaction Coordinate Via Infrared
Spectroscopy of OH-CO Reactant Complexes, M. I. Lester,
B. V. Pond, D. T. Anderson, L. B. Harding, A. F. Wagner,
J. Chem. Phys. 113, 9889-9892 (2000)

Barrier to Methyl Radical Internal Rotation of Cis and
Trans 2-Methylvinoxy Radical in the X(²A") and B(²A")
States: Experiment and Theory, S. Williams, L. B. Harding,
J. F. Stanton, and J. C. Weisshaar, J. Phys. Chem. A 104,
9906-9913 (2000)

Evidence for a Lower Enthalpy of Formation of Hydroxyl
Radical and a Lower Gas Phase Bond Dissociation Energy
of Water, B. Ruscic, D. Feller, D. A. Dixon, K. A. Peterson,
L. B. Harding, R. A. Asher, and A. F. Wagner, J. Phys.
Chem. A 105, 1-4 (2001)

Construction of Reproducing Kernal Hilbert Space
Potential Energy Surfaces for the ¹A" and ¹A' states of the
Reaction N(²D)+H₂, T. Hollebeek, T.-S. Ho, H. Rabitz and
L. B. Harding, J. Chem. Phys. 114, 3945-3948 (2001)

Comment on "On the High Pressure Rate Constants for the
H/Mu +O₂ Addition Reactions", L. B. Harding, J. Troe, and
V. G. Ushakov, Phys. Chem. Chem. Phys. 3, 2630-2631 (2001)

Theoretical and Experimental Investigations of the Dynamics of
the Production of CO from the CH₃+O and CD₃+O Reactions,
T. P. Marcy, R. R. Diaz, D. Heard, S. R. Leone, L. B. Harding
and S. J. Klippenstein, J. Phys. Chem. A 105,8361-8369 (2001)

A Direct Transition State Theory Analysis of the HNN + OH
Reaction and its Implications for the Branching in NH₂ + NO,
D.-C. Fang, L. B. Harding, S. J. Klippenstein, and J. A. Miller,
Abstract, Faraday Discussion 119, University of Leeds,
United Kingdom (in press)

Mapping the OH + CO ® HOCO Reaction Pathway Through
Infrared Spectroscopy of the OH-CO Reactant Complex,
M. I. Lester, B. V. Pond, M. D. Marshall, D. T. Anderson,
L. B. Harding, and A. F. Wagner, Faraday Discuss. 118, 373-385
(2001)

On the Enthalpy of Formation of Hydroxy Radical and Gas-Phase
Bond Dissociation Energy of Water and Hydroxyl, B. Ruscic,
A. F. Wagner, L. B. Harding, R. L. Asher, D. Feller, D. A. Dixon,
K. A. Peterson, Y. Song, X. Qian, C.-Y. Ng, J. Liu, W. Chen, and
D. W. Schwenke, J. Phys. Chem. A 106 (22), 2727-2747 (2002)

Rate Constants, 1100<T<2000 K, for the Reaction, H + NO₂
® OH + NO, Using Two Shock Tube Techniques: Comparison
of Theory to Experiment, M.-C. Su, S. S. Kumaran, K. P. Lim,
J. V. Michael, A. F. Wagner, L. B. Harding, and D.-C. Fang,
J. Phys. Chem. A 106 (36), 8261-8270 (2002)

A Quasiclassical Trajectory Study of the Reaction OH+CO ® H+CO₂
M. J. Lakin, D. Troya, G. C. Schatz, and L. B. Harding, J. Chem.
Phys. 119 (12), 5848-5859 (2003)

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