Infrared Spectra and ab Initio Calculations for the Cl-−(CH4)n(n= 1−10) Anion Clusters

2005 ◽  
Vol 109 (38) ◽  
pp. 8481-8486 ◽  
Author(s):  
Zoë M. Loh ◽  
Rosemary L. Wilson ◽  
Duncan A. Wild ◽  
Evan J. Bieske ◽  
Mark S. Gordon
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Infrared Spectra ◽  
Anion Clusters

Structures of F - -(CH4)n and Cl - -(CH4)n (n = 1,2) Anion Clusters Elucidated through Ab Initio Calculations and Infrared Spectra

2004 ◽  
Vol 57 (12) ◽  
pp. 1157 ◽  
Author(s):  
Zoë M. Loh ◽  
Rosemary L. Wilson ◽  
Duncan A. Wild ◽  
Evan J. Bieske ◽  
Mark S. Gordon
Keyword(s):  
Hydrogen Bond ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Infrared Spectra ◽  
Halide Anion ◽  
Fermi Interaction ◽  
Anion Clusters ◽  
Infrared Intensity

Ab initio calculations are performed at the MP2/aug-cc-pVTZ level for F−-CH4 and Cl−-CH4, to show that the dimers have C3v symmetry with the CH4 sub-unit attached to the halide anion by a single hydrogen bond. This geometry is consistent with infrared spectra of F−-CH4 and Cl−-CH4 recorded in the CH-stretch region. The calculations also indicate substantial anharmonicity in the H-bonded CH stretch of F−-CH4. Infrared spectra of the F−-(CH4)2 and Cl−-(CH4)2 trimer clusters are consistent with structures that have two equivalent CH4 sub-units H-bonded to the halide core. Additional bands in the F−-(CH4)2 spectrum are assigned as transitions to CH4 bending overtone and combination levels, gaining infrared intensity from Fermi interaction with the H-bonded CH stretch.

Infrared Spectra and Ab Initio Calculations for the F-−(CH4)n(n= 1−8) Anion Clusters

2006 ◽  
Vol 110 (51) ◽  
pp. 13736-13743 ◽  
Author(s):  
Z. M. Loh ◽  
R. L. Wilson ◽  
D. A. Wild ◽  
E. J. Bieske ◽  
J. M. Lisy ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Infrared Spectra ◽  
Anion Clusters
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