Title
On the angular geometry of the <tex>$CH_{3}Cl.HCl$</tex> Van der Waals complex in the gas phase and in liquefied noble gas solutions
Author
Faculty/Department
Faculty of Sciences. Chemistry
Publication type
article
Publication
Amsterdam ,
Subject
Chemistry
Source (journal)
Theochem: applications of theoretical chemistry to organic, inorganic and biological problems. - Amsterdam, 1981 - 2010
Volume/pages
332(1995) , p. 231-240
ISSN
0166-1280
ISI
A1995QT03500007
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
The equilibrium geometry, relative stability and vibrational frequencies of CH3Cl.HCl were calculated using MP2/6-31+G** ab initio calculations. The results are discussed in the light of the infrared spectroscopic study of CD3Cl/HCl mixtures, dissolved in liquefied noble gases. The influence of the solvents on the properties of the complex was investigated using the reaction field model, at the RHF/6-311+G** level.
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