The nature of a wet electron

被引:149
作者
Kim, KS [1 ]
Park, IJ [1 ]
Lee, S [1 ]
Cho, K [1 ]
Lee, JY [1 ]
Kim, J [1 ]
Joannoupulos, JD [1 ]
机构
[1] POHANG UNIV SCI & TECHNOL,CTR BIOFUNCT MOLEC,DEPT CHEM,POHANG 790784,SOUTH KOREA
关键词
D O I
10.1103/PhysRevLett.76.956
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
A comprehensive state-of-the-art ab initio study is performed on the wet electron-an electron interacting with a small cluster of water molecules-in the water hexamer system. Predictions include two previously unknown distinctive geometries which bind the excess electron as internal and external states, photoemission ionization energies in agreement with experiment, identification of generic electrophilic sites involving dangling hydrogen atoms, and the tendency of all hydrogen atoms to be saturated in hydrogen bonding or in interaction with the excess electron. An emerging insight is the capability of electrophilic sites to be actuators of electron transport pathways in biomolecular systems.
引用
收藏
页码:956 / 959
页数:4
相关论文
共 38 条
[1]   NEGATIVELY CHARGED WATER CLUSTERS, OR THE 1ST OBSERVATION OF FREE HYDRATED ELECTRONS [J].
ARMBRUSTER, M ;
HABERLAND, H ;
SCHINDLER, HG .
PHYSICAL REVIEW LETTERS, 1981, 47 (05) :323-326
[2]   SURFACE-STATES OF EXCESS ELECTRONS ON WATER CLUSTERS [J].
BARNETT, RN ;
LANDMAN, U ;
CLEVELAND, CL ;
JORTNER, J .
PHYSICAL REVIEW LETTERS, 1987, 59 (07) :811-814
[3]   ELECTRON LOCALIZATION IN WATER CLUSTERS .2. SURFACE AND INTERNAL STATES [J].
BARNETT, RN ;
LANDMAN, U ;
CLEVELAND, CL ;
JORTNER, J .
JOURNAL OF CHEMICAL PHYSICS, 1988, 88 (07) :4429-4447
[4]   SURFACE AND INTERNAL EXCESS ELECTRON-STATES IN MOLECULAR CLUSTERS [J].
BARNETT, RN ;
LANDMAN, U ;
SCHARF, D ;
JORTNER, J .
ACCOUNTS OF CHEMICAL RESEARCH, 1989, 22 (10) :350-357
[5]   DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].
BECKE, AD .
PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100
[6]  
BROMMER KD, 1993, COMPUT PHYS, V7, P350
[7]  
CHANDLER D, 1994, ANNU REV PHYS CHEM, V45, P557, DOI 10.1146/annurev.pc.45.100194.003013
[8]   ABINITIO LOCALIZED ELECTRON CALCULATIONS ON SOLVATED ELECTRON STRUCTURES [J].
CLARK, T ;
ILLING, G .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1987, 109 (04) :1013-1020
[9]   PHOTOELECTRON-SPECTROSCOPY OF HYDRATED ELECTRON CLUSTER ANIONS, (H2O)N-=2-69 [J].
COE, JV ;
LEE, GH ;
EATON, JG ;
ARNOLD, ST ;
SARKAS, HW ;
BOWEN, KH ;
LUDEWIGT, C ;
HABERLAND, H ;
WORSNOP, DR .
JOURNAL OF CHEMICAL PHYSICS, 1990, 92 (06) :3980-3982
[10]   ELECTRONIC STATES IN METAL-AMMONIA SOLUTIONS [J].
DENG, ZH ;
MARTYNA, GJ ;
KLEIN, ML .
PHYSICAL REVIEW LETTERS, 1993, 71 (02) :267-270