Evaluation of quantum transition rates from quantum-classical molecular dynamics simulations
作者： Oleg V. Prezhdo , Peter J. Rossky
DOI: 10.1063/1.474312
关键词:
摘要: … for by straightforward quantum-classical approaches. Quantum corrections to the quantum-… The decoherence function defined in this paper corrects an error in our previous work [J. …
scitation.org
harvard.edu
aip.org
sci-hub.se 参考文章(82)
Joel S. Bader, B. J. Berne, Quantum and classical relaxation rates from classical simulations Journal of Chemical Physics. ,vol. 100, pp. 8359- 8366 ,(1994) , 10.1063/1.466780
S. Pommeret, A. Antonetti, Y. Gauduel, Electron hydration in pure liquid water. Existence of two nonequilibrium configurations in the near-infrared region Journal of the American Chemical Society. ,vol. 113, pp. 9105- 9111 ,(1991) , 10.1021/JA00024A012
P. Ehrenfest, Bemerkung über die angenäherte Gültigkeit der klassischen Mechanik innerhalb der Quantenmechanik European Physical Journal. ,vol. 45, pp. 455- 457 ,(1927) , 10.1007/BF01329203
Eyal Neria, Abraham Nitzan, Semiclassical evaluation of nonadiabatic rates in condensed phases Journal of Chemical Physics. ,vol. 99, pp. 1109- 1123 ,(1993) , 10.1063/1.465409
Oleg V. Prezhdo, Peter J. Rossky, Solvent Mode Participation in the Nonradiative Relaxation of the Hydrated Electron The Journal of Physical Chemistry. ,vol. 100, pp. 17094- 17102 ,(1996) , 10.1021/JP9611232
Jose Nelson Onuchic, Peter G. Wolynes, Classical and quantum pictures of reaction dynamics in condensed matter: resonances, dephasing, and all that The Journal of Physical Chemistry. ,vol. 92, pp. 6495- 6503 ,(1988) , 10.1021/J100334A007
László Turi, Alex Mosyak, Peter J. Rossky, Equilibrium structure, fluctuations, and spectroscopy of a solvated electron in methanol Journal of Chemical Physics. ,vol. 107, pp. 1970- 1980 ,(1997) , 10.1063/1.474549
Y. Kimura, Joseph C. Alfano, P. K. Walhout, Paul F. Barbara, Ultrafast Transient Absorption Spectroscopy of the Solvated Electron in Water The Journal of Physical Chemistry. ,vol. 98, pp. 3450- 3458 ,(1994) , 10.1021/J100064A029
Frank J. Webster, Jurgen Schnitker, Mark S. Friedrichs, Richard A. Friesner, Peter J. Rossky, Solvation dynamics of the hydrated electron: A nonadiabatic quantum simulation. Physical Review Letters. ,vol. 66, pp. 3172- 3175 ,(1991) , 10.1103/PHYSREVLETT.66.3172
E. Keszei, S. Nagy, T. H. Murphrey, P. J. Rossky, Kinetic analysis of computer experiments on electron hydration dynamics Journal of Chemical Physics. ,vol. 99, pp. 2004- 2011 ,(1993) , 10.1063/1.465262