Applications of symmetric groups to elucidation of spin states of multifermion systems; elastic and inelastic electron scattering from and dissociative attachment to polyatomic molecules; scattering of polarized electrons from chiral molecules; strong field ionization of atoms and molecules.
Computational Software Available:
crunch.18.Nov.2012 --- Now Available at SourceForge: molcrunch Home Page. Versioning by date is now used.
Selected Publications (Through November 2012)
``Valence Bond Methods. Theory and applications.'', G. A. Gallup, (Cambridge University Press, Cambridge, UK 2002)
``Unoccupied orbital energies of 1,4-benzenedithiol and the HOMO-LUMO gap.'', A. M. Scheer, g. A. Gallup, and P. D. Burrow, Chem. Phys. Lett. 466, 131-135 (2008)
``MVO-MP2 calculation of the stability of C2H2N2OS and its negative ion.'', G. A. Gallup, THEOCHEM 857, 123-125 (2008)
``Are there pi* shape resonances in electron scattering from phosphate groups?'', P. D. Burrow, G. A. Gallup, and A. Modelli, J. Phys. Chem. A 112, 4106-4113 (2008)
``Assignments of normally unoccupied orbitals to the temporary negative ion states of seveal lanthanice NMR shift reagents and comments on resonance involvement in electron circular dichroism.'', A. M. Scheer, G. A. Gallup, and T. J. Gay, J. Phys. Chem. A 112, 4029-4035 (2008)
``Semiclassical propagation method for tunnelling ionization.''I. I. Fabrikant and G. A. Gallup, Phys. Rev. A 79, 013406 (2009)
``Electron-induced bond breaking at low energies in HCOOH and glycine: The role of very short-lived sigma(*) anion states.'', Phys. Rev. A 79, 042701 (2009)
``Atomic spectral-product representations of molecular electronic structure: Metric matrices and atomic product composition of milecular eigenfunctions.'', M. Ben-Nun, J. D. Mills, R. J. Hinde, C. L. Winstead, J. A. Boatz, G. A. Gallup, P. W. Langhoff, J. Phys. Chem. A 113, 7687-7697 (2009)
Reply to ``Comment on `Electron-induced bond breaking at low energies in HCOOH and glycine: The role of very short-lived sigma(*) anion states' '', Gordon A. Gallup, Paul D. Burrow, and Ilya I. Fabrikant, Phys. Rev. A 80, 046702 (2009)
``Semiclassical complex-tine method for tunneling ionization: Molecular suppression an orientational dependence'', Gordon A. Gallup and Ilya I. Fabrikant, Phys. Rev. A 81, 033417 (2010)
``Vibrational Feshbach resonances in dissociative electron attachment to uracil'', Gordon A. Gallup and Ilya I. Fabrikant, Phys. Rev. A 83, 012706 (2011)
``Application of the finite-element-discrete-moldel method for calculating resonance properties'', G. A. Gallup, Phys. Rev. A 84, 012701 (2011)
``Electron attachment top molecules in a cluster environment.'', I. I. Fabrikant, S. Caprasecca, G. A. Gallup, and J. D. Gorfinkiel, J. Chem. Phys. 136, 184301 (2012).
``Hydrogen loss in aminobutanoic acid isomers by the sigma(âˆ—) resonance formed in electron capture'' Violaine Vizcaino1 , Benjamin Puschnigg , Stefan E Huber , Michael Probst , Ilya I Fabrikant , Gordon A Gallup , Eugen Illenberger , Paul Scheier and Stephan Denifl, New J. of Phys. 14 043017 (2012)