Ab initio calculations on localized electrons in alcoholic matrices: hydrogen-bond defect model

1988 ◽  
Vol 92 (7) ◽  
pp. 1712-1715 ◽  
Author(s):  
H. Tachikawa ◽  
M. Ogasawara ◽  
M. Lindgren ◽  
A. Lund
Keyword(s):  
Hydrogen Bond ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Defect Model ◽  
Localized Electrons

Ab initio calculations of adsorbate hydrogen-bond strength: ammonia on Pt(111)

1996 ◽  
Vol 368 (1-3) ◽  
pp. 253-257 ◽  
Author(s):  
D.R. Jennison ◽  
P.A. Schultz ◽  
M.P. Sears
Keyword(s):  
Hydrogen Bond ◽  
Bond Strength ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Hydrogen Bond Strength

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.

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