当前位置： SCI文献检索 > PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA期刊下所有文献 > Ab initio molecular dynamics and quasichemical study of H+(aq).

Ab initio molecular dynamics and quasichemical study of H+(aq).

Abstract：

:The excess proton in water, H(+)(aq), plays a fundamental role in aqueous solution chemistry. Its solution thermodynamic properties are essential to molecular descriptions of that chemistry and for validation of dynamical calculations. Within the quasichemical theory of solutions those thermodynamic properties are conditional on recognizing underlying solution structures. The quasichemical treatment identifies H(3)O(+) and H(2)O(5)(+) as natural inner-shell complexes, corresponding to the cases of n = 1, 2 water molecule ligands, respectively, of a distinguished H(+) ion. A quantum-mechanical treatment of the inner-shell complex with both a dielectric continuum and a classical molecular dynamics treatment of the outer-shell contribution identifies the latter case (the Zundel complex) as the more numerous species. Ab initio molecular dynamics simulations, with two different electron density functionals, suggest a preponderance of Zundel-like structures, but a symmetrical ideal Zundel cation is not observed.

journal_name

Proc Natl Acad Sci U S A

journal_title

Proceedings of the National Academy of Sciences of the United States of America

authors

Asthagiri D,Pratt LR,Kress JD

doi

10.1073/pnas.0408071102

keywords:

subject

Has Abstract

pub_date

2005-05-10 00:00:00

pages

6704-8

issue

19

eissn

0027-8424

issn

1091-6490

pii

0408071102

journal_volume

102

pub_type

杂志文章

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