Arthur M. Halpern

Professor Emeritus
Physical Chemistry, Photophysics, Computational Chemistry Applied to Intrinsic Reaction Coordinate Calculations, Physical Chemistry Laboratory Education

B.A., 1964, Rutgers University
Ph.D., 1968, Northeastern University

Postdoctoral Experience
1968-1970 University of Minnesota
1970-1971 Bell Laboratories


Research Summary

Dr. Halpern's research interests include the following: (1) Computational chemistry in which high-level ab initio molecular orbital calculations are used to predict the spectroscopic transitions associated with internal rotations and torsional motion. Other studies include the construction of intrinsic reaction coordinate potential energy surfaces and the structure of the transition states that might exist along the reaction path. (2) The fundamental nature of light-matter interaction as applied to the photophysics of organic molecules, particularly saturated (trialkyl) amines. This research involves the study of the mechanisms by which ultraviolet light is absorbed and dissipated by these molecules. Fluorescence techniques are applied to the determination of kinetic schemes that account for energy transfer between molecules, energy dissipation, and other decay mechanisms.

Selected Publications

"Exploring the Nature of the H2 Bond. 1. Using Spreadsheet Calculations To Examine the Valence Bond and Molecular Orbital Methods," Arthur M. Halpern and Eric D. Glendening, J. Chem. Educ. 90, 1452-1458 (2013).

"Exploring the Nature of the H2 Bond. 2. Using Ab Initio Molecular Orbital Calculations To Obtain the Molecular Constants," Arthur M. Halpern and Eric D. Glendening, J. Chem. Educ. 90, 1459-1462 (2013).

"A Computational Study of Rare Gas Clusters: Stepping Stones to the Solid State," J. Chem. Educ., 89, 1515-1521 (2012), with E. D. Glendening.

"From Dimer to Crystal: Calculating the Cohesive Energy of Rare Gas Solids," J. Chem. Educ., 89, 592 (2012).

"Dispersion Interactions between Rare Gas Atoms: Testing the London Equation Using ab initio Methods," J. Chem. Educ., 88, 174 (2011).

"Structural and Thermodynamic Properties of the Argon Dimer: A Computational Chemistry Exercise in Quantum and Statistical Mechanics," J. Chem. Educ., 87, 174 (2010). (Download the pdf version for free here by logging in with your ACS ID. If you do not have an ACS ID, you can register for one for free at the above link. After login, the page showing the pdf link will take a minute or two to load, so please be patient.)

"Gas Nonideality at One Atmosphere Revealed Through Speed of Sound Measurements and Heat Capacity Determinations," J. Chem. Educ., 85, 1568 (2008), with A. Liu.

"Ab Initio Calculations of Nitrogen Oxide Reactions: Formation of N2O2, N2O3, N2O4, N2O5, and N4O2 From NO, NO2, and NO3," J. Chem. Phys., 127, (2007), with E. D. Glendening.

"Ab Initio Study of the Torsional Potential Energy Surfaces of N2O3 and N2O4: Origin of the Torsional Barriers," J. Chem. Phys., 126, 154305 (2007), with E. D. Glendening.

"The Inversion Potential of Ammonia: An Intrinsic Reaction Coordinate Calculation For Student Investigation," J. Chem. Educ., 84, 1067 (2007), with B. R. Ramachandran and E. D. Glendening.

"Experimental Physical Chemistry: A Laboratory Textbook," 3/e, with G. C. McBane, W.H. Freeman (2006) ISBN 0-7167-1735-2.

"Computational Studies of a Chemical Reaction: The HNC ≡ HCN and CH3NC ≡ CH3CN Isomerization," J. Chem. Educ., 83, 69-76 (2006).

"Luminescence (Fluorescence and Phosphorescence)," in "Encyclopedia of Physics," 3/e, v. 1, pp. 1349-1354. R. G. Lerner and G. L. Trigg eds., Wiley-VCH, (2005) ISBN 3-527-40554-2.

"An Ab Initio Study of Cyclobutane: Molecular Structure, Ring-Puckering Potential, and the Origin of the Inversion Barrier," J. Phys. Chem. A, 109, 635-654 (2005), with E.D. Glendening.

"Gases," in "Chemistry Foundations and Applications," 4 vols., J.J. Lagowski, ed., New York: Macmillan Reference USA (2004) ISBN 0028657217.

"An Intrinsic Reaction Coordinate Calculation of the Torsion-Internal Rotation Potential of Hydrogen Peroxide and Its Isotopomers," J. Chem. Phys., 121, 273 (2004), with E. D. Glendening.

"An Intrinsic Reaction Coordinate Calculation of the Torsional Potential in Ethane: Comparison of the Computationally and Experimentally Derived Torsional Transitions and the Rotational Barrier," J. Chem. Phys., 119, 11186 (2003), with E. D. Glendening.

"Rare Gas Viscosoties: A Learning Tool," J. Chem. Educ., 79, 214 (2002).

"Intrinsic Reaction Coordinate Calculations of the Inversion/Bending Potentials in the X and A States of Ammonia," Chem. Phys. Lett., 333, 391 (2001), with E. D. Glendening.

"The Electronic Spectroscopy and Photophysics of Piperidine in the Vapor Phase," J. Phys. Chem. A, 104, 11733 (2000), with B.R. Ramachandran and E.D. Glendening.