Proton transfer and solvent reorganization in organic clusters. A theoretical study

被引：20

作者：

Siebrand, W

Zgierski, MZ

Smedarchina, ZK

机构：

[1] Natl Res Council Canada, Steacie Inst Mol Sci, Ottawa, ON K1A 0R6, Canada

[2] Bulgarian Acad Sci, Inst Organ Chem, BU-1113 Sofia, Bulgaria

来源：

CHEMICAL PHYSICS LETTERS | 1997年 / 279卷 / 5-6期

关键词：

D O I：

10.1016/S0009-2614(97)01056-7

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：

Reaction paths for proton transfer and solvent shell reorientation, calculated for excited phenol-(NH3)(5) at CIS level, are used to estimate the corresponding rate constants. Solvent reorientation is found to be barrierless and fast compared to proton tunneling, suggesting that reported nonexponential transient decays, interpreted as proton transfer followed by solvent rearrangement, may be due to proton transfer from noncommunicating states. (C) 1997 Elsevier Science B.V.

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页码：377 / 384

页数：8

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