Albert Wagner

Division Director, Chemistry

Senior Chemist
Chemical Dynamics in the Gas Phase
Argonne National Laboratory
Bldg. 200, L174
Chemistry Division
9700 South Cass Avenue
Argonne, IL 60439
Phone: 630-252-3597
Fax: 630-252-4470
E-mail: wagner@tcg.anl.gov

Areas of Research and Expertise

Theories of reaction dynamics and chemical kinetics, especially
related to combustion. Parallel computing in theoretical chemistry.
Electronic structure calculations for lanthanides and actinides.
Structural models for X-ray scattering off of particles.

Recent Publications

VARIFLEX, A Program for Flexible Transition State Theory,
S. J. Klippenstein, A. F. Wagner, S. H. Robertson, R. C. Dunbar,
and D.M. Wardlaw, at http://chemistry.anl.gov/chem.-dyn/VariFlex/index.html
(1999)

High-Performance Computational Chemistry: Hartree-Fock
Electronic Structure Calculations on Massively Parallel
Processors, J. L. Tilson, M. Minkoff, A. F. Wagner, R. Shepard,
R. J. Harrison, R. A. Kendall, A. T. Wong, Int'l J. High-Perf.
Comp. App. 13, 291 (1999)

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)

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)

Flexible Transition State Theory for a Variable Reaction
Coordinate: Derivation of Canonical and Microcanonical
Forms, S. H. Robertson, A. F. Wagner, D. M. Wardlaw,
J. Chem. Phys. 113, 2648 (2000)

Ab inito Determination of Americium Ionization Potentials,
J. L. Tilson, R. Shepard, C. Naleway, A. F. Wagner,
W. C. Ermler, J. Chem. Phys. 112, 2292 (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)

The Subspace Projected Approximate Matrix (SPAM)
Modification of the Davidson Method, R. Shepard,
A. F. Wagner, M. Minkoff, and J. L. Tilson, J. Comp.
Phys. 172, 472-514 (2001)

The Calculation of f-f Spectra of Lanthanide and Actinide
Ions by the MCDF-CI Method, M. Seth, R. Shepard,
A. F. Wagner, K. G. Dyall, J. Phys. B. 34, 2383-2406 (2001)

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)

Thermodynamic Functions for the Cyclopentadienyl Radical:
The Effect of Jahn-Teller Distortion, J. H. Kiefer, R. S. Tranter,
H. Wang, A. F. Wagner, Intl. J. Chem. Kinetics 33 (12),
834-845 (2001)

Flexible Transition State Theory for a Variable Reaction
Coordinate: Analytical Expressions and an Application,
S. H. Robertson, A. F. Wagner, D. M. Wardlaw, J.
Chem. Phys. A 106 (11), 2598-2613 (2002)

Flexible Transition State Theory for a Variable Reaction
Coordinate: Derivation of Canonical and Microcanonical
Forms with Angular Momentum Conservation, S. H. Robertson,
D. M. Wardlaw, A. F. Wagner, J. Chem. Phys. 117 (2),
593-605 (2002)

POTLIB 2001: A Potential Energy Surface Library for
Chemical Systems, R. J. Duchovic, Y. L. Volobuev,
G. C. Lynch, T. C. Allison, D. G. Truhlar, A. F. Wagner,
B. C. Garrett, Comp. Phys. Comm. 144, 169-187 (2002)

An Ab Initio Study of the f-f Spectroscopy of Americium+3,
J. Tilson, C. Naleway, M. Seth, R. Shepard, A. F. Wagner,
W. Ermler, J. Chem. Phys. 116 (13), 5494-5502 (2002)

An Ab Initio Study of the Ionization Potentials and f-f
Spectroscopy of Europium Atoms and Ions, C. Naleway,
M. Seth, R. Shepard, A. F. Wagner, J. Tilson, W. C. Ermler,
and S. R. Brozell, J. Chem. Phys. 116 (13), 5481-5493 (2002)

On the Enthalpy of Formation of Hydroxy Radical and
Gas-Phase Bond Dissociation Energies 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, D. W. Schwenke, J. Phys. Chem. A 106 (11),
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, D.-C. Fang,
J. Phys. Chem. A 106 (36), 8261-8270 (2002)

Rate Constants for H + O₂ + M ® HO₂ + M in Seven Bath Gases,
J. V. Michael, M.-C. Su, J. W. Sutherland, J. J. Carroll, A. F. Wagner,
J. Phys. Chem. A 106 (21), 5297-5313 (2002)

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