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Theoretical interpretation of infrared spectra of the ClH stretching vibration in the gaseous (Ch 3 ) 2 O · · · HCl complex
Author(s) -
Wójcik Marek J.
Publication year - 1986
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560290423
Subject(s) - infrared , chemistry , infrared spectroscopy , hydrogen bond , spectral line , vibration , bending , rotational–vibrational coupling , interpretation (philosophy) , hydrogen , molecular vibration , molecular physics , atomic physics , computational chemistry , molecule , optics , physics , thermodynamics , quantum mechanics , organic chemistry , computer science , programming language
The paper presents a theoretical interpretation of the fine structure of infrared spectra of the ClH stretching region in the gaseous (CH 3 ) 2 O ··· HCl complex. The idea of Millen and Schrems is adopted, in which the spectrum represents a vibrational progression of the hydrogen‐bond stretching mode, and each subband is formed by the progression of the hydrogen‐bond bending mode. The rotational structure is present in such defined fine bands. Theoretical bands are calculated for three different temperatures and for the complex with DCl using two coupling parameters evaluated from the bandwidth. Results show that the most intense peak is associated with the Oσ ← Oσ transition in the stretching O ··· Cl vibration. They also suggest that the complex is nonplanar.