George C. McBane

Department of Chemistry

Academic interests

I have research projects in progress in the following areas:

• Determination of pressure broadening coefficients of vibrational overtone lines using a diode laser near-infrared spectrometer.
• 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 and photodissociation, using both classical and quantum mechanics.

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. At present we use a multipass Herriot cell to study pressure broadening effects on overtone infrared lines. This work is carried out in collaboration with Professor Stephanie Schaertel.

The mass spec project began in January 2007. The instrument 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 involve both electronic structure calculations and 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. One current computational project is a study of the quenching of electronically excited oxygen in the atmosphere.

I am currently away on sabbatical and will return mid-August 2013.

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

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 (George C. McBane. J. Chem. Educ. 75(7), 919 (1998)).
• He-CO inelastic scattering (S. Antonova, A. Lin, A. P. Tsakotellis, and G. C. McBane. J. Chem. Phys. 110, 2384 (1999)).
• Ar-NO inelastic scattering (Ao Lin, Stiliana Antonova, Antonis P. Tsakotellis, and George C. McBane. J. Phys. Chem. A 103(9), 1198 (1999)). The first link is to the ACS reprint site.
• New Ne-CO potential surface (George C. McBane and Sławomir M. Cybulski. J. Chem. Phys. 110(24), 11734 (1999)). The potential subroutine from that paper is also available.
• Ne-CO inelastic scattering (Stiliana Antonova, Ao Lin, Antonis P. Tsakotellis, and George C.McBane. J. Chem. Phys. 110(24), 11742 (1999)).
• H₂-CO inelastic scattering (Stiliana Antonova, Antonis P. Tsakotellis, Ao Lin, and George C. McBane. J. Chem. Phys. 112(2), 554 (2000); includes comparisons with PES of Jankowski and Szalewicz)
• Virial coefficients for H₂-CO from J&S potential (J. Gottfried and George C. McBane.J. Chem. Phys. 112(9), 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 ( K. T. Lorenz, D. W. Chandler, and G. C. McBane. J. Phys. Chem. A 106(7), 1144 (2002)). The first link is to the ACS reprint site.
• He-CO rotational relaxation rates (Tony C. Smith, David A. Hostutler, Gordon D. Hager, Michael C. Heaven, and George C. McBane. J. Chem. Phys. 120(5), 2285 (2004)).
• Ne-CO rotational relaxation rates (David A. Hostutler, Tony C. Smith, Gordon D. Hager, George C. McBane, and Michael C. Heaven. J. Chem. Phys. 120(16), 7483 (2004)).
• A hierarchical family of three dimensional potential energy surfaces for He-CO (Kirk A. Peterson and George C. McBane. J. Chem. Phys. 123(8), 084314 (2005)). A tar file of the electronic supplementary material for that paper is also available. The Erratum in J. Chem. Phys. 124(22), 229901 (2006) corrects errors in the calculated positions of some spectroscopic lines, pointed out by A. R. W. McKellar.
• 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 (L. Adam, W. Hack, G. C. McBane, H. Zhu, Z.-W. Qu, and R. Schinke. J. Chem. Phys. 126(3), 034304 (2007)).
• Vibrational relaxation in atom-diatom collisions (M. Ivanov, R. Schinke, and G. C. McBane. Mol. Phys. 105(9), 1183-1191 (2007))
• CO blocking of D₂ dissociative adsorption on Ru(0001) (Hirokazu Ueta, Irene M. N. Groot, Michael A. Gleeson, Steven Stolte, George C. McBane, Ludo B. F. Juurlink, Aart W. Kleyn. ChemPhysChem 9(16), 2372-2378 (2008).)
• A plea for the abandonment of the atmosphere as a unit in gas law instruction (a Commentary in J. Chem. Educ. 86(1), 17-18 (2009))
• Production of O₂ Herzberg states in the deep UV photodissocation of ozone (R. Schinke, G. C. McBane, L. Shen, P. C. Singh, and A. G. Suits. J. Chem. Phys. 131(1), 011101 (2009).
• Relaxation of NH(a,v=1) in collisions with H atoms (P. Defazio, C. Petrongolo, G. C. McBane, L. Adam, W. Hack, S. Akpinar and R. Schinke. J. Phys. Chem. A 113(52), 14458 (2009), in the V. Aquilanti Festschrift.)
• An exchange--Coulomb model potential energy surface for the Ne--CO interaction. II. Molecular beam scattering and bulk gas phenomena in Ne--CO mixtures. (A. K. Dham, G. C. McBane, F. R. W. McCourt, and W. J Meath. J. Chem. Phys. 132(2), 024308 (2010)). Testing of four Ne-CO surfaces against almost every kind of relevant experiment except cluster spectroscopy.
• Photodissociation of ozone in the Hartley band: Potential energy surfaces, nonadiabatic couplings, and singlet/triplet branching ratio. (R. Schinke and G. C. McBane, J. Chem. Phys. 132(4), 044305 (2010)). New diabatic surfaces for ozone, surface hopping calculations, and testing against observed triplet channel quantum yield data.
• Rovibrational energy transfer in Ne--Li₂(A, v=0): Comparison of experimental data and results from classical and quantum calculations. (B. Stewart, T. N. Stephens, B. A. Lawrence, and G. C. McBane. J. Phys. Chem. A 114(36), 9875 (2010)).
• Mapping water collisions for interstellar space conditions. (C.-H. Yang, G. Sarma, J.J. ter Meulen, D. H. Parker, G. C. McBane, L. Wiesenfeld, A. Faure, Y. Scribano, and N. Feautrier. J. Chem. Phys. 133(13), 131103 (2010)). State-to-state DCSs by velocity mapping for H₂O-H₂ and H₂O-He collisions, with accompanying calculations.
• Photodissociation of ozone in the Hartley band: Product state and angular distributions. (G. C. McBane, L. T. Nguyen, and R. Schinke. J. Chem. Phys. 133(14), 144312 (2010)). Product properties computed with the new ozone surfaces described above.
• Photodissociation of N₂O: Energy partitioning. (J. A. Schmidt, M. S. Johnson, U. Lorenz, G. C. McBane, and R. Schinke. J. Chem. Phys. 135(2), 024311 (2011)). Product energy distributions for nitrous oxide photodissociation in the UV, including semiclassical interpretation and surface-hopping description of nonadiabatic effects.
• Product angular distributions in the ultraviolet photodissociation of N₂O. (G. C. McBane and R. Schinke. J. Chem. Phys. 136(4), 044314 (2012) ). Angular distributions of the singlet products computed using classical trajectories with surface hopping.
• Multi-state analysis of the OCS ultraviolet absorption including vibrational structure. (J. A. Schmidt, M. S. Johnson, G. C. McBane, and R. Schinke. J. Chem. Phys. 136(13), 131101 (2012)). Detailed analysis of the contributions of various excited electronic states to the photodissociation of OCS.
• The ultraviolet spectrum of OCS from first principles: Electronic transitions, vibrational structure and temperature dependence. (J. A. Schmidt, M. S. Johnson, G. C. McBane, and R. Schinke. J. Chem. Phys. 137(5), 054313 (2012)). The "full paper" version of the communication above.
• Ultraviolet photodissociation of OCS: Product energy and angular distributions. (G. C. McBane, J. A. Schmidt, M. S. Johnson, and R. Schinke. J. Chem. Phys. 138(9), 094314 (2013)). Includes revisions of PESs and transition dipole functions necessary to obtain good agreement with experiment.
  Typeset articles from the Journal of Chemical Physics above are copyright American Institute of Physics in the year of publication listed. These articles may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

  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.

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  Prof. George C. McBane
  Department of Chemistry
  Grand Valley State University
  1 Campus Drive
  Allendale, MI 49401
  phone (616) 331-2167
  fax (616) 331-3230
  mcbaneg@gvsu.edu

  Last modified: Wed Mar 06 15:04:04 +0000 2013

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