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

[1] GAUSSIAN-TYPE FUNCTIONS FOR POLYATOMIC SYSTEMS .I.
HUZINAGA, S
[J]. JOURNAL OF CHEMICAL PHYSICS, 1965, 42 (04) : 1293 - &
[2] GAUSSIAN-TYPE FUNCTIONS FOR POLYATOMIC SYSTEMS .2.
HUZINAGA, S
SAKAI, Y
[J]. JOURNAL OF CHEMICAL PHYSICS, 1969, 50 (03) : 1371 - &
[3] THEORY OF HYDROGEN BOND - ELECTRONIC STRUCTURE AND PROPERTIES OF WATER DIMER
KOLLMAN, PA
ALLEN, LC
[J]. JOURNAL OF CHEMICAL PHYSICS, 1969, 51 (08) : 3286 - &
[4] MOLECULAR ORBITAL STUDIES OF HYDROGEN BONDS - DIMERIC H20 WITH SLATER MINIMAL BASIS SET
MOROKUMA, K
WINICK, JR
[J]. JOURNAL OF CHEMICAL PHYSICS, 1970, 52 (03) : 1301 - &
[5] GAUSSIAN WAVEFUNCTIONS FOR 10-ELECTRON SYSTEMS .3. OH-,H2O,H3O+
MOSKOWITZ, JW
HARRISON, MC
[J]. JOURNAL OF CHEMICAL PHYSICS, 1965, 43 (10P1) : 3550 - +
[6] SMALL GAUSSIAN EXPANSIONS OF ATOMIC ORBITALS
STEWART, RF
[J]. JOURNAL OF CHEMICAL PHYSICS, 1969, 50 (06) : 2485 - &

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