George C. McBane
Department of Chemistry
I enjoy teaching and studying physical chemistry and chemical physics.
My research efforts up to about 2005 concentrated on intermolecular
forces; the questions are "What are the shapes of small molecules?
How sticky or hard are they? What are the forces that push them
around?" I have used both experiments (primarily based on molecular
beams and lasers) and calculations to try to answer these questions.
Since 2005 I have broadened the computational work to include the
intramolecular forces acting during ordinary chemical reactions, during
photodissociation, and during collisions at ultralow temperatures. This recent work was carried out in large part in
collaboration with R. Schinke and with J. Hutson.
I have research projects in progress in the
- Determination of pressure broadening
coefficients of vibrational overtone lines using a diode laser
- Computational investigations of molecular
collisions and photodissociation, using both classical and quantum
- 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.
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.
- 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 2009. This course is essentially an introduction to quantum
mechanics with applications to atoms and molecules, with some material on chemical kinetics.
- Chemistry 358 (GVSU)
- Lecture notes for the second-term physical chemistry course from
winter 2010, covering kinetics, thermodynamics, and a few other
Reprints and preprints
The link under the title or short description usually points to whatever local copy it is legal for
me to provide. The link under the journal citation points to the online journal page.
- False isokinetic effects (George
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,
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),
- 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
- 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),
- 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
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),
- 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),
- 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
- 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) 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)).
- 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. (PDF version reproduced with permission from Astronomy & Astrophysics, © ESO.)
- A three-dimensional He-CO potential energy surface with improved long range behavior. A revised version of the Peterson and McBane He+CO potentials from 2005 (above). Submitted to J. Mol. Spec. May 15, 2016, for the R. J. Le Roy special issue on Potentiology.
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.
- 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 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
- 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 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.
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
Last modified: Sun May 15 22:31:15 Eastern Daylight Time 2016