Nonadditive effects in the mixed trimers of HCl and methanethiol

被引：10

作者：

Balci, Mine ^{[1
]}

Boylu, Ozgun ^{[1
]}

Uras-Aytemiz, Nevin ^{[1
]}

机构：

[1] Suleyman Demirel Univ, Dept Chem, TR-32260 Isparta, Turkey

来源：

JOURNAL OF CHEMICAL PHYSICS | 2007年 / 126卷 / 24期

关键词：

D O I：

10.1063/1.2747246

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：

Ab initio and density functional theory calculations with aug-cc-pVDZ and aug-cc-pVTZ basis sets have been performed on the HCl-CH3SH dimer and HCl-(CH3SH)(2) and (HCl)(2)-CH3SH trimers. Structures, energetics, and infrared frequencies are calculated. The results are discussed in terms of the cooperativity effect which is a characteristic of H-bonded systems and compared to oxygen-containing analogs of the same trimers, HCl-(CH3OH)(2) and (HCl)(2)-CH3OH, which have been published recently. (c) 2007 American Institute of Physics.

引用

页数：8

共 24 条

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