Catalogo Articoli (Spogli Riviste)

OPAC HELP

Titolo:
A viscoelastic continuum model of nonpolar solvation. III. Electron solvation and nonlinear coupling effects
Autore:
Berg, MA;
Indirizzi:
Univ S Carolina, Dept Chem & Biochem, Columbia, SC 29208 USA Univ S Carolina Columbia SC USA 29208 m & Biochem, Columbia, SC 29208 USA
Titolo Testata:
JOURNAL OF CHEMICAL PHYSICS
fascicolo: 17, volume: 110, anno: 1999,
pagine: 8577 - 8588
SICI:
0021-9606(19990501)110:17<8577:AVCMON>2.0.ZU;2-9
Fonte:
ISI
Lingua:
ENG
Soggetto:
MOLECULAR-DYNAMICS SIMULATION; TRANSIENT-ABSORPTION-SPECTROSCOPY; MULTIPLE TIME SCALES; HYDRATED ELECTRON; COMPUTER-SIMULATION; QUANTUM SIMULATION; LIQUID WATER; ULTRAFAST TRANSIENT; POLAR LIQUIDS; SUPERCOOLED LIQUIDS;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
87
Recensione:
Indirizzi per estratti:
Indirizzo: Berg, MA Univ S Carolina, Dept Chem & Biochem, Columbia, SC 29208 USA UnivS Carolina Columbia SC USA 29208 em, Columbia, SC 29208 USA
Citazione:
M.A. Berg, "A viscoelastic continuum model of nonpolar solvation. III. Electron solvation and nonlinear coupling effects", J CHEM PHYS, 110(17), 1999, pp. 8577-8588

Abstract

The viscoelastic (VE) continuum model of solvation developed in the first paper of this series [J. Phys. Chem. A 102, 17 (1998)] is applied to solvation of the electron in water and is compared to the computer simulations ofRossky and co-workers. The theory correctly predicts both the inertial anddiffusive solvation times for both injected electrons and electrons excited to the p state. These times are associated with the speed of phonon propagation and the rate of shear relaxation respectively. The ability of the VEmodel to predict the inertial solvation time shows that continuum models are a valuable first approximation, even at very short times. The full solvation response function, the time-dependent cavity shape and the effect of deuteration are also all reproduced accurately for solvation of the p state. The effect of a shape change in the excited state of the electron is compared to the effect of a size change. A shape change produces a low amplitude, picosecond tail in the solvation response function, which is not present with a purely spherical size change. The theory is extended to include quadratic terms in the solvation difference potential. This nonlinearity accounts for the largest differences between the solvation response function in the ground and excited states of the electron. All the major features seen in the simulations can be accounted for by mechanical relaxation of the solvent. At present, there is no compelling indication of a significant role for dielectric relaxation, although the issue merits further investigation. (C) 1999 American Institute of Physics. [S0021-9606(99)51317-2].

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 30/11/20 alle ore 03:27:55