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Titolo:
QUANTUM DECOHERENCE - A CONSISTENT HISTORIES TREATMENT OF CONDENSED-PHASE NONADIABATIC QUANTUM MOLECULAR-DYNAMICS
Autore:
BITTNER ER; SCHWARTZ BJ; ROSSKY PJ;
Indirizzi:
UNIV TEXAS,DEPT CHEM & BIOCHEM AUSTIN TX 78712 UNIV TEXAS,DEPT CHEM & BIOCHEM AUSTIN TX 78712 UNIV CALIF SANTA BARBARA,INST POLYMERS & ORGAN SOLIDS SANTA BARBARA CA 93106
Titolo Testata:
Journal of molecular structure. Theochem
fascicolo: 3, volume: 389, anno: 1997,
pagine: 203 - 216
SICI:
0166-1280(1997)389:3<203:QD-ACH>2.0.ZU;2-2
Fonte:
ISI
Lingua:
ENG
Soggetto:
TRANSIENT-ABSORPTION-SPECTROSCOPY; ELECTRON HYDRATION DYNAMICS; AQUEOUS SOLVATED ELECTRON; NONADIABATIC PROCESSES; COMPUTER-SIMULATION; LIQUID WATER; PROTON-TRANSFER; POLAR-SOLVENTS; FEMTOSECOND; RECOMBINATION;
Keywords:
QUANTUM DECOHERENCE; NONADIABATIC TRANSITION; MIXED QUANTUM CLASSICAL SYSTEM; DECOHERENT HISTORIES;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
67
Recensione:
Indirizzi per estratti:
Citazione:
E.R. Bittner et al., "QUANTUM DECOHERENCE - A CONSISTENT HISTORIES TREATMENT OF CONDENSED-PHASE NONADIABATIC QUANTUM MOLECULAR-DYNAMICS", Journal of molecular structure. Theochem, 389(3), 1997, pp. 203-216

Abstract

We address the issue of quantum decoherence in mixed quantum classical simulations. We demonstrate that restricting the bath paths to a single stationary path which connects an initial quantum state to a finalquantum state affects a coarse graining of the quantum subspace whichleads to a macroscopic loss of quantum coherence. The coarse grainingcan be described in terms of reduction mappings of the density matrixof the reduced quantum system + stationary bath path. Application of the present model to various prototypical condensed-phase chemical problems reveals that non-adiabaticity is extremely sensitive to the decoherence timescale. Furthermore, we derive how to obtain quantum coherence timescales from realistic mixed quantum classical simulations and use this information to compute the non-radiative lifetimes for an excess electron in H2O and D2O. We demonstrate that subtle differences inthe quantum coherence times provide a rationalization for a long-standing puzzle regarding the lack of experimentally observed isotopic dependence of the non-radiative lifetime of a photoexcited electron in H2O and D2O.

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Documento generato il 20/09/20 alle ore 04:39:08