Calculation of the proton transfer between water molecules

被引：13

作者：

Fang, Yeong ^{[1
]}

De La Vega, Jose R. ^{[1
]}

机构：

[1] Villanova Univ, Dept Chem, Villanova, PA 19085 USA

来源：

CHEMICAL PHYSICS LETTERS | 1970年 / 6卷 / 02期

关键词：

D O I：

10.1016/0009-2614(70)80147-6

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：

An ab initio calculation has been made for the reaction 2H(2)O -> H3O+ + OH-. The hydrogen transfer pathway of minimal energy occurs with a change of oxygen-oxygen distance from 5.615725 au in the water case to 4.225715 au in the acid-base case.

引用

页码：117 / 120

页数：4

共 6 条

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JOURNAL OF CHEMICAL PHYSICS, 1970, 52 (03) :1301-&

[5] GAUSSIAN WAVEFUNCTIONS FOR 10-ELECTRON SYSTEMS .3. OH-,H2O,H3O+ [J].

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[6] SMALL GAUSSIAN EXPANSIONS OF ATOMIC ORBITALS [J].

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JOURNAL OF CHEMICAL PHYSICS, 1969, 50 (06) :2485-&

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