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.
• Computational investigations of molecular collisions and photodissociation, using both classical and quantum mechanics.
• Development of new algorithms and programs for accurate fully-quantum calculations of collision properties.

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.

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 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 (with DOI links)
• Google Scholar profile
• GVSU Scholarworks page (with download links)
• orcid.org/0000-0002-2790-3467
• Researcher ID E-8870-2015

  Textbook

  Arthur Halpern of Indiana State University and I published a book, Experimental Physical Chemistry: A Laboratory Textbook, 3rd edition (2006). The hardback book is out of print but the individual experiments are available from the LabPartner link above. The opening chapter on data collection, data analysis, and reporting of results has now been restored and can be included in the LabPartner version. An Instructor's Manual is available to course instructors, giving help on purchasing and constructing experimental hardware and carrying out the experiments; contact me for a copy.

  The book was 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. Arthur Halpern and colleagues have now published a description of a newer version of this program called SDAT, and the installation files are available as supplementary information from their article; see Arthur M. Halpern, Stephen L. Frye, and Charles J. Marzzacco, J. Chem. Educ. 95(6), 1063 (2018); DOI:10.1021/acs.jchemed.8b00084.

  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. Chapter 1 of the book listed above is an expanded and improved version.

  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 2015. This course is essentially an introduction to quantum mechanics with applications to atoms and molecules.

  Chemistry 358 (GVSU)

  Lecture notes for the second-term physical chemistry course from winter 2016, covering kinetics, thermodynamics, and a few other topics.

  Reprints and preprints

  As of May 2018 I have stopped providing local copies of typeset .pdf papers here, and shifted to providing pointers to the GVSU Library's Scholarworks repository. In the list below, a link under the title points to Scholarworks when a paper is available there, and the link under the journal citation points to the online journal page.
  • False isokinetic effects (George C. McBane. J. Chem. Educ. 75(7), 919 (1998)).
  • State to state He-CO rotationally 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.
  • An ab initio potential energy surface for Ne-CO. (George C. McBane and Sławomir M. Cybulski. J. Chem. Phys. 110(24), 11734 (1999)). The potential subroutine from that paper is also available.
  • State to State Ne-CO Rotationally Inelastic Scattering. (Stiliana Antonova, Ao Lin, Antonis P. Tsakotellis, and George C. McBane. J. Chem. Phys. 110(24), 11742 (1999)).
  • State to state rotational excitation of CO by H₂ near 1000 cm^-1 collision energy. (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)
  • Interaction Second Virial Coefficients from a Recent H₂-CO Potential Energy Surface (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.
  • State-to-State Rotational Rate Constants for CO+He: Infrared Double Resonance Measurements and Simulation of the Data Using the SAPT Theoretical Potential Energy Surface. (Tony C. Smith, David A. Hostutler, Gordon D. Hager, Michael C. Heaven, and George C. McBane. J. Chem. Phys. 120(5), 2285 (2004)).
  • State to state rotational relaxation rate constants for CO+Ne from IR-IR double-resonance experiments: Comparing theory to experiment. (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.
  • Exploring Renner-Teller induced quenching in the reaction H(²S) + NH(a¹Δ): A combined experimental and theoretical study (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. Subroutines and spline data files for the potential described there (quite large, total download about 310 MB), and coupling routines and data are available.
  • 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)). Part of the Reinhard Schinke Festschrift.
  • 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.
  • BASECOL2012: A collisional database repository and web service within the Virtual Atomic and Molecular Data Centre (VAMDC). (with M.-L. Dubernet and many other coauthors. Astron. Astrophys. 553, A50 (2013)). Description of an online database of collisional rate data useful for astrophysical models.
  • Photodissociation dynamics of OCS near 214 nm using ion imaging. (Wei Wei, Colin J. Wallace, George C. McBane, and Simon W. North, J. Chem. Phys. 145, 024310 (2016)). Finds more vibrationally excited CO than previous work.
  • A 3-dimensional He-CO potential energy surface with improved long range behavior. (George C. McBane, J. Mol. Spectrosc. 330, 211-216 (2016)). A modified version of the Peterson and McBane surface from 2005, with constrained long-range coefficients. This paper is part of the "Potentiology" Special Issue in honor of R. J. Le Roy.
  • A low-cost time-resolved spectrometer for the study of ruby emission (George C. McBane, Christian Cannella, Stephanie Schaertel, J. Chem. Educ. 95, 173-177 (2018)). Low-cost fluorescence lifetime spectrometer, roughly 50 microsecond time resolution (limited by 20 kHz A/D sampling rate) for teaching labs. Excitation source is a green laser pointer module turned on and off with a transistor switch. Works nicely with a $9 synthetic ruby as a sample.
  • Nascent O₂ (a¹Δ_g, v = 0, 1) Rotational distributions from the photodissociation of jet-cooled O₃ in the Hartley band (Michelle L. Warter, Carolyn E. Gunthardt, Wei Wei, George C. McBane, and Simon W. North, J. Chem. Phys. 149(13), 134309 (2018)). New observations and interpretation of the even-odd alternation of rotational states of O₂(a) product originally seen in UV photodissociation of ozone by J. Valentini in 1987.

    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 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.

    As of 2 May 2018 there is a beta version, Imsim3 . It permits modeling of bimolecular reactions (A+B -> C + D), slice imaging, and photoexcited colliders, and lets users enter changes in internal energy directly rather than computing them from simple rigid-rotor formulas. Output images will not be bitwise-identical to the old version for identical inputs, because I also changed the procedure used to determine the limits on the integration over time before the laser pulse. However, I do not expect (and would like to be told about!) any changes large enough to be physically meaningful.

    As of September 2018 a much expanded treatment of polarization effects for one-photon detection has been added, permitting use of scattering angle dependent alignment moments A_q^{k}(θ). This new version is just starting to be used; please contact me if you are interested. I don't intend to post a new version until the existing one has been more thoroughly vetted and an equivalent treatment of 2-photon probes has been included.

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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: Tue Nov 27 09:18:22 Eastern Standard Time 2018

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