A COMPUTER-SIMULATION STUDY OF FREE-ENERGY CURVES IN HETEROGENEOUS ELECTRON-TRANSFER

被引：61

作者：

STRAUS, JB

VOTH, GA

机构：

[1] UNIV PENN,DEPT CHEM,PHILADELPHIA,PA 19104

[2] UNIV PENN,DEPT PHYS,PHILADELPHIA,PA 19104

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1993年 / 97卷 / 29期

关键词：

D O I：

10.1021/j100131a003

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Free energy curves are calculated for electron transfer between a donor atom in water and a Pt(111) electrode and are compared to corresponding curves in bulk water. The curves are shown to display an insensitivity to the surface-induced solvent density inhomogeneity, and interesting examples of adherence to and deviation from standard Marcus behavior are observed.

引用

页码：7388 / 7391

页数：4

共 30 条

[1] RATTLE - A VELOCITY VERSION OF THE SHAKE ALGORITHM FOR MOLECULAR-DYNAMICS CALCULATIONS
ANDERSEN, HC
[J]. JOURNAL OF COMPUTATIONAL PHYSICS, 1983, 52 (01) : 24 - 34
[2] THEORETICAL-STUDY OF ION SOLVATION AT THE WATER LIQUID-VAPOR INTERFACE
BENJAMIN, I
[J]. JOURNAL OF CHEMICAL PHYSICS, 1991, 95 (05) : 3698 - 3709
[3] MOLECULAR-DYNAMICS STUDY OF THE FREE-ENERGY FUNCTIONS FOR ELECTRON-TRANSFER REACTIONS AT THE LIQUID LIQUID INTERFACE
BENJAMIN, I
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1991, 95 (17) : 6675 - 6683
[4] BERENDSEN HJC, 1965, J CHEM PHYS, V43, P679
[5] SOLUTE-DEPENDENT SOLVENT FORCE-CONSTANTS FOR ION-PAIRS AND NEUTRAL PAIRS IN A POLAR-SOLVENT
CARTER, EA
HYNES, JT
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1989, 93 (06) : 2184 - 2187
[6] MOLECULAR-DYNAMICS MODEL FOR ELECTRON-TRANSFER AT THE ELECTRODE-ELECTROLYTE INTERFACE
HALLEY, JW
HAUTMAN, J
[J]. PHYSICAL REVIEW B, 1988, 38 (16): : 11704 - 11710
[7] MOLECULAR-DYNAMICS SIMULATION OF WATER BETWEEN 2 IDEAL CLASSICAL METAL WALLS
HAUTMAN, J
HALLEY, JW
RHEE, YJ
[J]. JOURNAL OF CHEMICAL PHYSICS, 1989, 91 (01) : 467 - 472
[8] COMPREHENSIVE STUDY ON THE ROLE OF COORDINATED SOLVENT MODE PLAYED IN ELECTRON-TRANSFER REACTIONS IN POLAR SOLUTIONS
KAKITANI, T
MATAGA, N
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1987, 91 (24) : 6277 - 6285
[9] KAKITANI T, 1986, J PHYS CHEM-US, V90, P933
[10] INVESTIGATION OF THE FREE-ENERGY FUNCTIONS FOR ELECTRON-TRANSFER REACTIONS
KING, G
WARSHEL, A
[J]. JOURNAL OF CHEMICAL PHYSICS, 1990, 93 (12) : 8682 - 8692

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