Proton transfer in malonaldehyde: a model three-dimensional study

被引：35

作者：

Babic, D ^{[1
]}

Bosanac, SD ^{[1
]}

Doslic, N ^{[1
]}

机构：

[1] Rudjer Boskovic Inst, Dept Chem Phys, Zagreb 10000, Croatia

来源：

CHEMICAL PHYSICS LETTERS | 2002年 / 358卷 / 3-4期

关键词：

D O I：

10.1016/S0009-2614(02)00636-X

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：

Proton tunneling in malonaldehyde (MA) is investigated. Three-dimensional potential energy surfaces spanned by the O...H...O fragment of MA were generated based on DFT and reparameterized semiempirical calculations. The energy splitting of 42.3 (15.3) and 24.3 (5.3) cm(-1) at the DFT and semiempirical levels, respectively, find good agreement with the experimental values. The splitting is reduced to 36.4 (12.5) cm(-1) and to 18.6 (2.9) cm(-1) by introducing an effective mass for the heavy atoms, We show that the potential barrier of 4.0 kcal mol(-1) is consistent with the observed H (D) tunneling splitting of 21.6 (2.9) cm(-1). (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：337 / 343

页数：7

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