Nonadditive effects in the mixed trimers of HCl and methanethiol
JOURNAL OF CHEMICAL PHYSICS, cilt.126, sa.24, 2007 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 126 Sayı: 24
- Basım Tarihi: 2007
- Doi Numarası: 10.1063/1.2747246
- Dergi Adı: JOURNAL OF CHEMICAL PHYSICS
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Süleyman Demirel Üniversitesi Adresli: Hayır
Özet
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.