Born-Oppenheimer molecular dynamics of phenol in a water cluster

被引：21

作者：

Estacio, Silvia Gomes ^{[1
]}

Cabral, B. J. Costa ^{[1
,2
]}

机构：

[1] Univ Lisbon, Grp Fis Matemat, P-1649003 Lisbon, Portugal

[2] Univ Lisbon, Fac Ciencias, Dept Quim & Bioquim, P-1749016 Lisbon, Portugal

来源：

CHEMICAL PHYSICS LETTERS | 2008年 / 456卷 / 4-6期

关键词：

D O I：

10.1016/j.cplett.2008.03.035

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：

Born-Oppenheimer molecular dynamics for a phenol molecule in a cluster with 32 water molecules is reported. The results for the dynamics provide new theoretical informations on the role played by phenol as an hydrophobic/hydrophylic probe. Significant differences between the short-time hydrogen bond dynamics related to water-water and phenol-water interactions are observed. The vibrational spectra calculated from the Fourier transform of time correlation functions were compared with experimental data on phenol-water clusters and it was found that the average red-shift of the phenol v(OH) frequency ( 78 +/- 36 cm (1)) is less important than what is observed in small phenol-water clusters at low temperatures ( 133-312 cm (1)). (c) 2008 Elsevier B. V. All rights reserved.

引用

页码：170 / 175

页数：6

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