Biomedical subjects

Shesheng Zhang

Publications and source records attributed to Shesheng Zhang.

4 recordsLinked to original sources

PubMed2006

Quantum dynamics study of the dissociative photodetachment of HOCO-.

Six-dimensional wave packet calculations are carried out to study the behavior of HOCO subsequent to the photodetachment of an electron from the negative anion, HOCO-. It is possible to form stable and/or long-lived HOCO complexes, as well as the dissociative products OH+CO and H+CO2. A variety of observables are determined: the electron kinetic energy (eKE) distributions associated with the OH+CO and H+CO2 channels, the correlated eKE and product translational energy distribution for the OH+CO channel, and product branching ratios. Most of our results are in good accord with the experimental results of Clements, Continetti, and Francisco [J. Chem. Phys. 117, 6478 (2002)], except that the calculated eKE distribution for the H+CO2 channel is noticeably colder than experiment. Reasons for this discrepancy are suggested.

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PubMed2004

A prefactor free semiclassical initial value series representation of the propagator.

A new class of prefactor free semiclassical initial value representations (SCIVR) of the quantum propagator is presented. The derivation is based on the physically motivated demand, that on the average in phase space and in time, the propagator obey the exact quantum equation of motion. The resulting SCIVR series representation of the exact quantum propagator is also free of prefactors. When using a constant width parameter, the prefactor free SCIVR propagator is identical to the frozen Gaussian propagator of Heller [J. Chem. Phys. 75, 2923 (1981)]. A numerical study of the prefactor free SCIVR series is presented for scattering through a double slit potential, a system studied extensively previously by Gelabert et al. [J. Chem. Phys. 114, 2572 (2001)]. As a basis for comparison, the SCIVR series is also computed using the optimized Herman-Kluk SCIVR. We find that the sum of the zeroth order and the first order terms in the series suffice for an accurate determination of the diffraction pattern. The same exercise, but using the prefactor free propagator series needs also the second order term in the series, however the numerical effort is not greater than that needed for the Herman-Kluk propagator, since one does not need to compute the monodromy matrix elements at each point in time. The numerical advantage of the prefactor free propagator grows with increasing dimensionality of the problem.

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PubMed2004

Low temperature extension of the generalized Zusman phase space equations for electron transfer.

In a previous paper [J. Chem. Phys. 119, 11864 (2003)], we derived a set of two coupled equations which describe electron transfer in the presence of dissipation at high temperature. Employing the low temperature extension of the Fokker-Planck operator, suggested by Haake and Reibold [Phys. Rev. A 32, 2462 (1985)] and Ankerhold [Europhys. Lett. 61, 301 (2003)], we show that one may extend the generalized Zusman equations in a similar manner to low temperature. Numerical simulation shows that addition of the temperature-dependent term which couples the coordinate and momentum causes an increase in the electron transfer rate as compared to the rate obtained from the previous high temperature equations. The increase in the rate comes from the increase in the equilibrium variances of the coordinate and momentum. The low temperature quantum theory allows for higher energy portions of phase space to contribute to the electron transfer rate where the rate is higher thus enhancing the overall rate.

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PubMed2003

Monte Carlo method for evaluating the quantum real time propagator.

A new exact representation of the quantum propagator is derived in terms of semiclassical initial value representations. The resulting expression may be expanded in a series, of which the leading order term is the semiclassical one. Motion of a Gaussian wave packet on a symmetric double well potential is used to demonstrate numerical convergence of the series and the ability to compute each element in the series using Monte Carlo methods.

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