George C. McBane

Department of Chemistry

Academic interests

I also enjoy playing pool. The photograph at left was taken by Bernadine Carey-Tucker for a piece in Grand Valley Magazine.

I have research projects in progress in the following areas:

• Diode-laser determination of isotope abundances in gaseous samples; possible applications include medical diagnostics, ecology, and atmospheric sensing.
• Development of a new type of mass spectrometer, a "folded time of flight" or "pulsed oscillating mass spectrometer" design, originated by Peter Hughes and Scott Kable of Sydney University.
• Computational investigations of molecular collisions, using both classical and quantum mechanics.

All three projects are up and running; three students were working on them during the 2007/2008 academic year. I am interested in accepting students for all three projects in winter 2009.

The primary instrument used in our spectroscopic work is a very high spectral resolution, high sensitivity, absorption spectrometer that works in the region of 1600 nm. Its light source is an external cavity diode laser. It can use several different detection schemes. The dual beam direct absorption and the wavelength modulation modes are working now. A multipass Herriot cell is currently being constructed.

The mass spec project began in January 2007. The instrument has been built and is working. It can use either gaseous samples or solid samples by laser desorption and ionization. The next phase is to develop methods of space focusing, to improve the resolution limit caused by the finite spatial volume of ion creation.

Students with interests in computational work and computer programming may enjoy computational projects. These projects are not "quantum chemistry" in the sense of electronic structure calculations, but involve dynamics and kinetics calculations that describe the motions of the atoms during collisions and reactions. We use both classical and quantum mechanical models. For the calculations we use the computational cluster in the chemistry department and national supercomputer facilities. Several projects involve collaborations with experimental and theoretical research groups around the world.

Academic data

• Vita
• Publication list

Textbook

Arthur Halpern of Indiana State University and I published a book, Experimental Physical Chemistry: A Laboratory Textbook, 3rd edition (2006), available from W. H. Freeman. An Instructor's Manual is available to course instructors, giving help on purchasing and constructing experimental hardware and carrying out the experiments. The book contains extensive material on data collection, data analysis, and reporting of results; some of it originated in the "green book" listed below, though the published version is extensively revised. It is accompanied by a free program ("SDAS") that extends Microsoft Excel to perform most of the data analysis tasks required in the physical chemistry laboratory, including nonlinear fits with good treatment of the errors in data and fitted parameters.

Lecture notes

Chemistry 353/355/455 (the "green book")

Lecture notes and handbook for statistical treatment of data in the physical chemistry laboratory. These were primarily developed for Chemistry 541 at Ohio State, and are now available to students at GVSU.

Chemistry 875 (OSU)

Lecture notes for a graduate chemical kinetics course. These are in much cruder form than the data analysis notes. There are strong echoes of several textbooks: Steinfeld, Francisco, and Hase, Chemical Kinetics and Dynamics, 2nd ed. (Prentice-Hall, 1999); Espenson, Chemical Kinetics and Reaction Mechanisms, 2nd ed. (McGraw-Hill, 1995); and Laidler, Chemical Kinetics 3rd ed. (Harper and Row, 1987). Handdrawn figures (many) are missing. This is the result of the first attempt to put these notes in electronic form.

Chemistry 356 (GVSU)

Lecture notes for the first-term physical chemistry course from fall 2001. This course was essentially an introduction to quantum mechanics with applications to atoms and molecules. Some handdrawn figures are missing, but all the text and many figures are here.

Chemistry 358 (GVSU)

Lecture notes for the second-term physical chemistry course from winter 2002, covering kinetics, thermodynamics, and a few other topics. Condition similar to the 356 notes.

Reprints and preprints

• False isokinetic effects (J. Chem. Educ. 75, 919 (1998)).
• He-CO inelastic scattering (J. Chem. Phys. 110, 2384 (1999)).
• Ar-NO inelastic scattering (J. Phys. Chem. A 103, 1198 (1999)). This link is to the ACS reprint site; their outrageous copyright agreement prohibits me from posting a full-text version here.
• Ne-CO inelastic scattering (J. Chem. Phys. 110, 11742 (1999)).
• New Ne-CO potential surface (theory paper with S. M. Cybulski; J. Chem. Phys. 110, 11734 (1999)). The potential subroutine from that paper is also available.
• H₂-CO inelastic scattering (J. Chem. Phys. 112, 554 (2000); includes comparisons with PES of Jankowski and Szalewicz)
• Virial coefficients for H₂-CO from J&S potential (JCP 112, 4417 (2000)).
• Simulation of crossed beam images (manuscript from Imaging in Chemical Dynamics, A. G. Suits and R. E. Continetti, editors (ACS Books, 2001)).
• State to state DCS for Ne-CO by velocity mapping, with K. T. Lorenz and D. W. Chandler. (J. Phys. Chem. A 106, 1144 (2002)). This link is to the ACS reprint site.
• He-CO rotational relaxation rates (J. Chem. Phys. 120, 2285 (2004); with Tony Smith, David Hostutler, Gordon Hager, and Michael Heaven).
• Ne-CO rotational relaxation rates (J. Chem. Phys. 120, 7483 (2004); with Smith, Hostutler, Hager, and Heaven).
• A hierarchical family of three dimensional potential energy surfaces for He-CO (with K. A. Peterson; (J. Chem. Phys. 123(8), 084314 (2005)).) A tar file of the electronic supplementary material for that paper is also available.
• Programs to compute critical values for Dixon's outlier rejection tests (J. Statistical Software 16(3),1 (2006)). A set of Fortran functions to generate tables for the "Q-test" and its relatives at any desired confidence level. As far as I can tell no one else has done this since Dixon's 1951 paper.
• Renner-Teller coupling in NH(a)+H (J. Chem. Phys. 126(3), 034304 (2007); with R. Schinke, W. Hack, et al.)
• Vibrational relaxation in atom-diatom collisions (Mol. Phys. 105(9), 1183-1191 (2007); with M. Ivanov and R. Schinke)
• A plea for the abandonment of the atmosphere as a unit in gas law instruction (in press as Commentary in J. Chem. Educ.)
• CO blocking of D₂ dissociative adsorption on Ru(0001) (in press at ChemPhysChem, published online 26 Sept 2008 (DOI 10.1002/cphc.200800294); with H. Ueta, S. Stolte, A. W. Kleyn, and coworkers)

Available software

PMP Molscat

PMP Molscat is a parallelized version of the Molscat quantum scattering program of Hutson and Green. It uses the MPI message passing library. It also includes a utility that permits "poor man's parallel" calculations without any message passing harness at all.

Virial6

Virial6 is a Fortran program for evaluating interaction second virial coefficients for atom-diatom or diatom-diatom mixtures. It calculates the classical and all first order quantum corrections, and the radial second order quantum correction. The zip file contains the Fortran source, a makefile, and sample input and output files. As provided it uses the H2-CO potential of Jankowski and Szalewicz (JCP 108, 3554 (1998)). The original J&S potential evaluation function has been heavily modified to eliminate redundant angular calculations, and the new "vector" evaluation routines are included. Other potentials may be used by writing simple wrapper functions to let them communicate with virial6. Users will need a BLAS library, or will need to download and compile the double precision real BLAS routines from Netlib and link them with this program.

Vector H2-CO potential routines

This zip file contains several Fortran routines for rapid evaluation of the Jankowski and Szalewicz H2-CO potential, and a modified MOLSCAT/BOUND "potenl" routine that uses them. Comments are sparse but perhaps sufficient. An example BOUND input file and corresponding output are also included.

Imsim

Imsim is a Fortran program that generates images expected from crossed-beam scattering experiments with laser photoionization and 2D velocity mapping detection. The current version is 2.0, which is very much faster than earlier versions if realistic averaging over the molecular beam speed distributions is desired. To install it, place the zip file in its own directory, unzip it, and then read either imsim.tex or imsim.html for further instructions. The files use Unix end-of-line conventions; if you are on a PC, you probably want to use unzip.exe and unzip with the command
unzip -a imsim.zip
which will convert to the PC convention. New features in recent Imsim versions include: (1) much faster velocity averaging, (2) a rudimentary option for testing the effects of extreme v-j correlation on the images, (3) the possibility of generating many images in a single Imsim run, including "palettes" of images for least squares fitting, and (4) a prepackaged Fortran BLAS file to ease installation. The "edge pixel" problem was fixed in version 1.3.

Imsim, and its accompanying image fitting program (never released publicly) have returned to active development as of August 2008 after a dormant period of several years. If you are interested in them, please contact me by email so I can let you know about recent developments.

Last modified: Tue Sep 30 09:52:09 -0400 2008

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