Electronic Nonadiabatic Effects in the Dynamics and Kinetics of Chemical Reactions
Semiclassical theory of nonadiabatic transitions: Analytical models, surface hopping approach, transitions near conical intersections. Application to vibrational and electronic energy transfer in molecular collisions, charge transfer and polarization phenomena.
Quantum theory of inelastic collisions at low and ultra-low energies: Application to the vibrational relaxation of molecules in collisions with atoms in the Bethe-Wigner regime.
Stochastic approach to intramolecular energy redistribution: Diffusion across the energy space in chaotic regions of the molecular phase space, master equation and discrete Markov chain equation. Application to vibrational predissociation.
Statistical and dynamical description of complex formation and decay: Incorporation of nonadiabatic effects into the adiabatic channel model of unimolecular reactions, formulation of capture theory in the axially-nonadiabatic and post-adiabatic channel basis. Application to complex formation at low and ultra-low energies.
Generalization of the Vogt-Wannier and zero-range potential models: Application to electron attachment/detachment to/from polyatomic molecules.
Theory of tunneling nonadiabatic transitions: Application to collisional vibronic energy transfer in open-shell molecules.
E. I. Dashevskaya, I. Litvin and E. E. Nikitin, On the relation between population kinetics and state-to-state rate coefficients for vibrational energy transfer, Z.Phys.Chem. 229, 1561 (2015)
E. I. Dashevskaya, E. E. Nikitin and J. Troe, The vibrational relaxation of NO in Ar: tunneling in a curve-crossing mechanism, Phys.Chem.Chem.Phys. 17, 151 (2015)
E. I. Dashevskaya, I. Litvin, E. E. Nikitin and J. Troe, Further insight into the tunneling contribution to the vibrational relaxation of NO in Ar, J.Chem.Phys. 142, 164310 (2015)
A. I. Maergoiz, E. E. Nikitin and J. Troe, Electronic non-adiabatic effects in low temperature radical-radical reactions. C(3P) + OH(2Π), J.Chem.Phys. 141, 044302 (2014)
M. Auzinsh, E. I. Dashevskaya, E. E. Nikitin and J. Troe. Quantum capture of charged particles by rapidly rotating symmetric top molecules with small dipole moments. Analytical comparison of the fly-wheel and adiabatic channel limits, Mol.Phys. 111, 2003 (2013).
M. Auzinsh, E. I. Dashevskaya, I. Litvin, E. E. Nikitin and J. Troe. Quantum effects in the capture of charged particles by dipolar polarizable symmetric top molecules, J.Chem.Phys. 139, 084311 (2013).
E. E. Nikitin and J. Troe, On the kinetic modeling of electron attachment to polyatomic molecules, Mol.Phys. 110, 1627 (2012).
E. I. Dashevskaya, I. Litvin, E. E. Nikitin and J. Troe, Electron capture by polarizable dipolar targets: numerical and analytically approximated capture probabilities, J.Phys.Chem. A 115, 6825 (2011)