Quantum effects and the excess proton in water

被引：69

作者：

Pavese, M

Chawla, S

Lu, DS

Lobaugh, J

Voth, GA

机构：

[1] UNIV UTAH,DEPT CHEM,SALT LAKE CITY,UT 84112

[2] UNIV UTAH,HENRY EYRING CTR THEORET CHEM,SALT LAKE CITY,UT 84112

来源：

JOURNAL OF CHEMICAL PHYSICS | 1997年 / 107卷 / 18期

关键词：

D O I：

10.1063/1.474980

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：

The influence of nuclear quantum effects on the excess proton in water is examined through quantum dynamical computer simulations. Results are presented for the isotope effects on both the proton exchange process and the infrared absorption spectrum. A critical assessment of the accuracy of density-functional-theory-based molecular dynamics simulation methods for addressing this problem is also given. (C) 1997 American Institute of Physics.

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页码：7428 / 7432

页数：5

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