# Dynamics of molecular inversion: An instanton approach

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The use of ring polymer molecular dynamics (RPMD) for the direct simulation of electron transfer (ET) reaction dynamics is analyzed in the context of Marcus theory, semiclassical instanton theory, and exact quantum dynamics approaches. For both fully atomistic and system-bath representations of...

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We present a derivation of Marcus theory of electron transfer in solution starting from semiclassical instanton theory. The conventional semiclassical instanton theory provides an inadequate description of the electron transfer process in the inverted Marcus regime. This has been attributed to...

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We present an experimental study of the decay dynamics of rovibrational states confined in the outer minimum of the HHÂ¯ [sup 1]Î£[sub g][sup +] potential of the hydrogen molecule. Specific (v,J) quantum states are populated using a two-step excitation process involving a pulsed extreme...

- Forward-backward semiclassical dynamics in the interaction representation. Shao, Jiushu; Jiushu Shao; Makri, Nancy // Journal of Chemical Physics;9/1/2000, Vol. 113 Issue 9
The forward-backward semiclassical dynamics methodology [J. Phys. Chem. 103, 7753, 9479 (1999)] is reformulated in the interaction representation. The new version of the method allows for a fully quantum mechanical description of a low-dimensional subsystem of interest, along with a...

- Phase-integral approach to quantum-mechanical tunneling. Dalarsson, Nils // Journal of Mathematical Physics;Oct93, Vol. 34 Issue 10, p4436
The phase-integral method is applied to the problem of quantum-mechanical tunneling in one-dimensional double-well potentials. Thus the results for the energy splitting of the nth level Î”n up to the seventh-order of phase-integral approximation in the closed form in terms of the complete...

- Practical implementation of the instanton theory for the ground-state tunneling splitting. Mil’nikov, Gennady V.; Nakamura, Hiroki // Journal of Chemical Physics;10/15/2001, Vol. 115 Issue 15
The instanton theory is reformulated with use of the path integral approach and the Wentzelâ€“Kramersâ€“Brillouin approximation to the SchroÂ¨dinger equation. Both approaches are shown to provide the same results. A new practically useful semiclassical formula is derived for the...

- Low-temperature control of nanoscale molecular dynamics. Hyldgaard, P. // Low Temperature Physics;Jul2001, Vol. 27 Issue 7
A novel in situ probe of the nanoscale molecular dynamics of organic-molecule and fullerene-tube nanostructures is proposed. General and consistent results for the nonlinear-current coupling to the nanostructure excitations are presented to document a frequency-selective electrostatic control of...

- Semiclassical Approach to States Near the Potential Barrier Top. Benderskiı, V. A.; Vetoshkin, E. V.; Kats, E. I. // Journal of Experimental & Theoretical Physics;Oct2002, Vol. 95 Issue 4, p645
Within the framework of the instanton approach, we present analytical results for the following model problems: (i) particle penetration through a parabolic potential barrier, where the instanton solution practically coincides with the exact (quantum) one; (ii) descriptions of highly excited...

- Practical implementation of the instanton theory. II. Decay of metastable state through tunneling. Mil’nikov, Gennady V.; Nakamura, Hiroki // Journal of Chemical Physics;12/8/2002, Vol. 117 Issue 22, p10081
A new instanton theory for decay rate problem at zero temperature is presented. The canonically invariant expression for the lifetime of metastable state is derived. The theory is fully implemented by an effective numerical recipe to find the instanton trajectory and is applicable to any high...