The shapes of protons in hydrogen bonds depend on the bond length

被引：92

作者：

Benoit, M

Marx, D

机构：

[1] Ctr Elaborat Mat & Etud Struct, F-31055 Toulouse, France

[2] Ruhr Univ Bochum, Lehrstuhl Theoret Chem, D-44780 Bochum, Germany

来源：

CHEMPHYSCHEM | 2005年 / 6卷 / 09期

关键词：

ab initio calculations; Debye-Waller factors; hydrogen bonds; ice; phase transitions;

D O I：

10.1002/cphc.200400533

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：

Disklike, cigarlike, and spherical protons are characteristic of long, normal hydrogen bonds (see picture, top), the tunneling regime (bottom), and the limiting case of ultrashort, centered hydrogen bonds, respectively, according to fully quantum mechanical ab initio path-integral calculations on ice. This dependence on the donor-acceptor distance (here dOO) is expected to be generic for many hydrogen-bonded systems. (Figure Presented). © 2005 Wiley-VCH Verlag GmbH & Co. KGaA.

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页码：1738 / 1741

页数：4

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