Nonadditive effects in the mixed trimers of HCl and methanethiol


Balci M. , BOYLU O., URAS-AYTEMIZ N.

JOURNAL OF CHEMICAL PHYSICS, vol.126, no.24, 2007 (Journal Indexed in SCI) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 126 Issue: 24
  • Publication Date: 2007
  • Doi Number: 10.1063/1.2747246
  • Title of Journal : JOURNAL OF CHEMICAL PHYSICS

Abstract

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.