ON THE ANGULAR GEOMETRY OF THE CH3CL-CENTER-DOT-HCL VAN-DER-WAALS COMPLEX IN THE GAS-PHASE AND IN LIQUEFIED NOBLE-GAS SOLUTIONS

Authors
HERREBOUT WA VANDERVEKEN BJ DURIG JR
Citation
Wa. Herrebout et al., ON THE ANGULAR GEOMETRY OF THE CH3CL-CENTER-DOT-HCL VAN-DER-WAALS COMPLEX IN THE GAS-PHASE AND IN LIQUEFIED NOBLE-GAS SOLUTIONS, Journal of molecular structure. Theochem, 332(3), 1995, pp. 231-240
Citations number
15
Categorie Soggetti
Chemistry Physical
Journal title
Journal of molecular structure. Theochem → ACNP
ISSN journal
01661280
Volume
332
Issue
3
Year of publication
1995
Pages
231 - 240
Database
ISI
SICI code
0166-1280(1995)332:3<231:OTAGOT>2.0.ZU;2-7
Abstract
The equilibrium geometry, relative stability and vibrational frequenci es of CH3Cl.HCl were calculated using MP2/6-31+G* ab initio calculati ons. The results are discussed in the light of the infrared spectrosco pic study of CD3Cl/HCl mixtures, dissolved in liquefied noble gases. T he influence of the solvents on the properties of the complex was inve stigated using the reaction field model, at the RHF/6-311+G* level.