On the electronic structure of liquid water: Facts and reflections

被引:149
作者
Bernas, A
Ferradini, C
JayGerin, JP
机构
[1] UNIV SHERBROOKE, FAC MED, DEPT MED NUCL & RADIOBIOL, SHERBROOKE, PQ J1H 5N4, CANADA
[2] UNIV PARIS 11, CTR ORSAY, LAB PHYSICOCHIM RAYONNEMENTS, F-91405 ORSAY, FRANCE
[3] UNIV PARIS 05, URA 400 CNRS, CHIM PHYS LAB, F-75270 PARIS 06, FRANCE
基金
英国医学研究理事会;
关键词
D O I
10.1016/S0301-0104(97)00213-9
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
Estimations of the water reorganization energy following excess electron (e(exc)(-)) production and of interband transition energies using magneto-optical Faraday rotation measurements in liquid water have been recently reported. In such a context, the electronic structure of liquid water is presently revisited. The existence of an Urbach tail extending below the water conduction band and its efficient participation in the e(exc)(-) trapping seem to be well substantiated. From thermodynamic considerations, a value V-o similar to-0.75 eV for the energy of the bottom of the conduction band with respect to vacuum, and a value U-t similar to 0.5 eV for the Urbach tail extension are now proposed. Reported semiempirical determinations of the energy gap E-g are presented and discussed, suggesting the average value E-g = 8.7 +/- 0.5 eV. On the whole, the main terms underlying the electronic structure of liquid water would thus have to be revised downwards; also the present values turn out to be close to the corresponding ones estimated for crystalline or amorphous ice. (C) 1997 Elsevier Science B.V.
引用
收藏
页码:151 / 160
页数:10
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