HYDROGEN TRANSITIONS BETWEEN (HF)(N) C-NH STRUCTURES (N=2-5) VIA D-NH TRANSITION-STATES AS MODELS FOR HYDROGEN TUNNELING IN HYDROGEN-FLUORIDE CLUSTERS

被引：24

作者：

LIEDL, KR ^{[1
]}

KROEMER, RT ^{[1
]}

RODE, BM ^{[1
]}

机构：

[1] SANDOZ GMBH, FORSCHUNGSINST, A-1235 VIENNA, AUSTRIA

来源：

CHEMICAL PHYSICS LETTERS | 1995年 / 246卷 / 4-5期

关键词：

D O I：

10.1016/0009-2614(95)01135-3

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：

In order to obtain a realistic model of hydrogen tunneling in hydrogen fluoride clusters, a concerted transfer of hydrogens comparable to the well-known Grotthus mechanism discussed for the hydrogen transfer in water was investigated. Hydrogen tunneling barriers between two C-nh clusters (mirror images) were calculated at the MP2 level of theory with a 6-311++G(3df, 3pd) basis set. The corresponding A' (respectively A(g)) tunneling frequencies of the C-nh structures and the force constants in the direction corresponding to A'(1) and A'(2) (respectively A(1g) and A(2g), A(g) and B-1g) in the related D-nh barrier structures were investigated to estimate the shape of the tunneling path.

引用

页码：455 / 462

页数：8

共 20 条

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