研究领域

Physical Chemistry/Theoretical

Our research is concerned with the bound state and reaction dynamics of molecular and atomic systems. Processes of interest include intramolecular vibrational energy transfer, unimolecular dissociation, and collisional energy transfer. Classical trajectory methods, semiclassical theories, and direct solution of the nuclear Schrodinger equation are employed as appropriate to investigate fundamental problems in intramolecular and collision dynamics. We are also interested in novel semiclassical approaches to the characterization of highly excited states of few-body Coulomb systems. A central aim of our work is a detailed understanding of intramolecular energy flow and its consequences for spectroscopy and chemical kinetics. In particular, we seek chemically useful correlations between the shape of a molecular potential energy surface and the associated reactive and bound-state dynamics. Another basic theme of our work is the relation between the classical and quantum mechanics of systems of chemical interest such as molecular Hamiltonians or multielectron atoms.

近期论文

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Quantum state reconstruction for rigid rotors, S. A. Deshpande and G. S. Ezra, Chem. Phys. Lett. 440, 341-347 (2007). Classical mechanics of dipolar asymmetric top molecules in collinear static electric and nonresonant linearly polarized laser fields: energy-momentum diagrams, bifurcations and accessible configuration space, C. A. Arango and G. S. Ezra, Int. J. Bifurc. Chaos 18, 1127-1149 (2008). Fragmentation kinetics of a Morse oscillator chain under tension, J. N. Stember and G. S. Ezra, Chem. Phys. 337, 11-32 (2007) Impenetrable barriers in phase space for deterministic thermostats, G. S. Ezra and S. Wiggins, J. Phys. A (Fast Track Communication) 42, 042001 (2009) Microcanonical rates, gap times, and phase space dividing surfaces, G. S. Ezra, H. Waalkens and S. Wiggins, J. Chem. Phys.130, 164118 (2009) Phase space geometry and reaction dynamics near index two saddles, G. S. Ezra and S. Wiggins, J. Phys. A 42, 205101 (2009) Bulgac-Kusnezov-Nos\'e-Hoover thermostats, A. Sergi and G. S. Ezra, Phys. Rev. E 81, 036705 (2010) [cond-mat arXiv:1002.0657] Phase space structure and dynamics for the Hamiltonian isokinetic thermostat, P. Collins, G. S. Ezra and S. Wiggins, J. Chem. Phys. 133, 014105 (2010) [cond-mat arXiv:1004.4294] Isomerization kinetics of a strained Morse oscillator ring, J. N. Stember and G. S. Ezra, Chem. Phys. 381, 80-87 (2011) Algorithms for non-Hamiltonian dynamics, A. Sergi and G. S. Ezra, Atti Accad. Pelorit. Pericol. Cl. Sci. Fis. Mat. Nat., Vol. LXXXVIII, No. 2, C1C1002002 (2010) Phase space barriers and dividing surfaces in the absence of critical points of the potential energy, G. S. Ezra and S. Wiggins, preprint [chem-ph arXiv:1011.0913] Index k saddles and dividing surfaces in phase space, with applications to isomerization dynamics, P. Collins, G. S. Ezra and S. Wiggins, J. Chem. Phys. 134, 244105 (2011) [cond-mat.stat-mech arXiv:1104.1343v1] [AIP Abstract][DOI: 10.1063/1.3602465] Isomerization dynamics of a buckled nanobeam,P. Collins, G. S. Ezra and S. Wiggins, Phys. Rev. E 86 , 056218 (2012) [arXiv:1206.3929v1 [math-ph]] Bond breaking in a Morse chain under tension: fragmentation patterns, higher index saddles and bond healing,F. A. L. Mauguiere, P. Collins, G. S. Ezra and S. Wiggins, J. Chem. Phys. 138,134118 (2013) [arXiv:1212.2663v1 [nlin.CD]] [AIP Abstract][DOI: 10.1063/1.4798641] Bifurcations of Normally Hyperbolic Invariant Manifolds in Analytically Tractable Models and Consequences for Reaction Dynamics, F. A. L. Mauguiere, P. Collins, G. S. Ezra and S. Wiggins, Int. J. Bifurc. Chaos 23, 1330043 (2013) [arXiv:1304.3947v1 [phys.chem-ph]] Multiple Transition States and Roaming in Ion-Molecule Reactions: a Phase Space Perspective, F. A. L. Mauguiere, P. Collins, G. S. Ezra, S. C. Farantos and S. Wiggins, Chem. Phys. Lett. 592, 282-287 (2014) [arXiv:1309.6432v1 [phys.chem-ph]] Nonstatistical dynamics on potentials exhibiting reaction path bifurcations and valley-ridge inflection points, P. Collins, B. K. Carpenter, G. S. Ezra and S. Wiggins, J. Chem. Phys. 139:154108 (2013) [arXiv:1309.6763v1 [phys.chem-ph]] [AIP Abstract][DOI:10.1063/1.4825155] Roaming dynamics in ion-molecule reactions: phase space reaction pathways and geometrical interpretation, F. A. L. Mauguiere, P. Collins, G. S. Ezra, S. C. Farantos and S. Wiggins, J. Chem. Phys, 140, 134112 (2014) [arXiv:1402.0012v1 [phys.chem-ph]] Roaming dynamics in Ketene isomerization, F. A. L. Mauguiere, P. Collins, G. S. Ezra, S. C. Farantos and S. Wiggins, Theoretical Chemistry Accounts, 133 1507 (2014) [arXiv:1403.6520v1 [phys.chem-ph]] [DOI 10.1007/s00214-014-1507-4] Nonstatistical dynamics on the caldera, P. Collins, Z. C. Kramer, B. K. Carpenter, G. S. Ezra and S. Wiggins, J. Chem. Phys. 141034111 (2014) [arXiv:1405.2364v1 [phys.chem-ph]] [AIP Abstract][DOI:10.1063/1.4889780]