The structure of phenol-ammonia clusters before and after proton transfer. A theoretical investigation

被引：33

作者：

Siebrand, W

Zgierski, MZ

Smedarchina, ZK

Vener, M

Kaneti, J

机构：

[1] BULGARIAN ACAD SCI,INST ORGAN CHEM,BU-1113 SOFIA,BULGARIA

[2] LY KARPOV PHYS CHEM RES INST,MOSCOW 103064,RUSSIA

来源：

CHEMICAL PHYSICS LETTERS | 1997年 / 266卷 / 1-2期

关键词：

D O I：

10.1016/S0009-2614(96)01506-0

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：

Equilibrium structures are reported for clusters of phenol with up to five ammonia molecules at the Hartree-Fock level of theory with checks based on Moller-Plesset and density-functional methods. A systematic build-up of solvent shells is observed, For the clusters with five ammonias a metastable ion-pair structure is obtained. The results are related to the observed proton-transfer dynamics in electronically excited clusters. (C) 1997 Published by Elsevier Science B.V.

引用

页码：47 / 52

页数：6

共 25 条

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Bockris J. O'M., 1979, QUANTUM ELECTROCHEMI

[2] REAL-TIME PROBING OF REACTIONS IN CLUSTERS [J].