Interaction in the Ternary Complexes of HNO3 center dot center dot center dot HCl center dot center dot center dot H2O: A Theoretical Study on Energetics, Structure, and Spectroscopy

BALCI, Fatime; URAS-AYTEMIZ, Nevin

doi:10.1021/jp1103577

Interaction in the Ternary Complexes of HNO3 center dot center dot center dot HCl center dot center dot center dot H2O: A Theoretical Study on Energetics, Structure, and Spectroscopy

BALCI F. M., URAS-AYTEMIZ N.

JOURNAL OF PHYSICAL CHEMISTRY A, cilt.115, sa.23, ss.5943-5954, 2011 (SCI-Expanded, Scopus)

Yayın Türü: Makale / Tam Makale
Cilt numarası: 115 Sayı: 23
Basım Tarihi: 2011
Doi Numarası: 10.1021/jp1103577
Dergi Adı: JOURNAL OF PHYSICAL CHEMISTRY A
Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
Sayfa Sayıları: ss.5943-5954
Süleyman Demirel Üniversitesi Adresli: Evet

Özet

Ternary complexes of HNO3 center dot center dot center dot HCl center dot center dot center dot H2O were investigated by ab initio calculations with aug-cc-pVDZ and aug-cc-pVTZ basis sets. The results are analyzed in terms of structures, energetics, and infrared vibrational frequencies. In all minima, neither HNO3 nor HCl becomes ionized. The contribution of the nonadditivity effect, which is significant for hydrogen-bonded clusters, is bigger for the cyclic structures in which HNO3 acts as a proton donor to HCl, although the global minimum contains HNO3 donating its proton to a H2O molecule.