STRUCTURE AND DYNAMICS OF BIPOLARONS IN LIQUID-AMMONIA

被引：54

作者：

DENG, ZH

MARTYNA, GJ

KLEIN, ML

机构：

[1] Department of Chemistry, University of Pennsylvania, Philadelphia

来源：

PHYSICAL REVIEW LETTERS | 1992年 / 68卷 / 16期

关键词：

D O I：

10.1103/PhysRevLett.68.2496

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The behavior of singlet- and triplet-state bipolarons in liquid ammonia has been studied by quantum simulation. The singlet-state electron density is a peanut-shaped cavity structure with peaks in the distribution about 7 angstrom apart, whereas the triplet-state electron density consists of two distinct cavities. These findings are consistent with a large number of experimental observations and with a model proposed by Mott. In the singlet state, the dynamics of the electrons is characterized by novel hopping events.

引用

页码：2496 / 2499

页数：4

共 18 条

[1] ACRIVOS JV, 1984, PHYSICS CHEM ELECTRO
[2] UNIFIED APPROACH FOR MOLECULAR-DYNAMICS AND DENSITY-FUNCTIONAL THEORY
CAR, R
PARRINELLO, M
[J]. PHYSICAL REVIEW LETTERS, 1985, 55 (22) : 2471 - 2474
[3] APPROACH TO METALLIC BEHAVIOR IN METAL MOLTEN-SALT SOLUTIONS
FOIS, E
SELLONI, A
PARRINELLO, M
[J]. PHYSICAL REVIEW B, 1989, 39 (07): : 4812 - 4815
[4] BIPOLARONS IN METAL METAL HALIDE SOLUTIONS
FOIS, ES
SELLONI, A
PARRINELLO, M
CAR, R
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1988, 92 (11) : 3268 - 3273
[5] IONIC SOLVATION IN NONAQUEOUS SOLVENTS - THE STRUCTURE OF LI+ AND CL- IN METHANOL, AMMONIA, AND METHYLAMINE
IMPEY, RW
SPRIK, M
KLEIN, ML
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1987, 109 (20) : 5900 - 5904
[6] LAGOWSKI JJ, 1969, METAL AMMONIA SOLUTI
[7] LECLERQ F, 1991, C WEYL, V7
[8] Lundqvist S., 1983, THEORY INHOMOGENEOUS
[9] SOLVATION AND IONIZATION OF ALKALI-METALS IN LIQUID-AMMONIA - A PATH INTEGRAL MONTE-CARLO STUDY
MARCHI, M
SPRIK, M
KLEIN, ML
[J]. JOURNAL OF PHYSICS-CONDENSED MATTER, 1990, 2 (26) : 5833 - 5848
[10] MARTYNA G, IN PRESS J CHEM PHYS

← 1 2 →