Optical absorption of water: Coulomb effects versus hydrogen bonding

被引：117

作者：

Hahn, PH

Schmidt, WG

Seino, K

Preuss, M

Bechstedt, F

Bernholc, J

机构：

[1] Univ Jena, Inst Festkorpertheorie & Opt, D-07743 Jena, Germany

[2] N Carolina State Univ, Ctr High Performance Simulat, Raleigh, NC 27695 USA

[3] N Carolina State Univ, Dept Phys, Raleigh, NC 27695 USA

来源：

PHYSICAL REVIEW LETTERS | 2005年 / 94卷 / 03期

关键词：

D O I：

10.1103/PhysRevLett.94.037404

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The optical spectrum of water is not well understood. For example, the main absorption peak shifts upwards by 1.3 eV upon condensation, which is contrary to the behavior expected from aggregation-induced broadening of molecular levels. We investigate theoretically the effects of electron-electron and electron-hole correlations, finding that condensation leads to delocalization of the exciton onto nearby hydrogen-bonded molecules. This reduces its binding energy and has a dramatic impact on the line shape. The calculated spectrum is in excellent agreement with experiment.

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页数：4

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