The influence of water molecules on the proton position in H3N-HX (X = F, Cl, Br) complexes

被引：40

作者：

Biczysko, M ^{[1
]}

Latajka, Z ^{[1
]}

机构：

[1] Univ Wroclaw, Fac Chem, PL-50383 Wroclaw, Poland

来源：

CHEMICAL PHYSICS LETTERS | 1999年 / 313卷 / 1-2期

关键词：

D O I：

10.1016/S0009-2614(99)01008-8

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：

Quantum chemical calculations have been performed to investigate the molecular structures and proton positions of the first few water clusters of H3N-HX (X = F, Cl, Br) hydrogen-bonded complexes. The minimum energy structures were found using the density functional methods at the modified B3-LYP/6-311 + + G(d,p) level. It is shown that for the H3N-HBr complex only one water molecule is necessary for a proton transfer to occur. In the case of H3N-HCl and H3N-HF systems, the presence in the cluster of two and three water molecules, respectively, induces proton transfer to the ammonia subunit. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：366 / 373

页数：8

共 36 条

[1] Study of the hydrates of H2SO4 using density functional theory [J].