NASA Logo

NTRS

NTRS - NASA Technical Reports Server

Back to Results
Hydrogen Bonding and Vibrational Spectroscopy: A Theoretical StudyEffects of hydrogen bonding on vibrational spectra are studied for several hydrogen-bonded complexes, in which hydrogen bonding ranges from weak (<5 kcal/mol) to very strong (>25 kcal/mol). The systems studied include complexes of inorganic acids and salts with water and ammonia, as well as complexes of several organic molecules (nitriles and amino acids) with water. Since anharmonic effects are very strong in hydrogen-bonded systems, anharmonic vibrational frequencies and infrared intensities are computed using the correlation-corrected vibrational self-consistent field (CC-VSCF) method with ab initio potential surfaces at the MP2 and CCSD(T) levels. The most common spectral effects induced by hydrogen bonding are red shifts of stretching vibrational frequencies ranging from approx.200/cm to over 2000/cm and significant increases of infrared intensities for those bonds that participate in hydrogen bonding. However, some systems (e.g. nitrile-water complexes) exhibit shifts in the opposite direction (to the blue) upon formation of hydrogen bonds.
Document ID
20050182662
Acquisition Source
Headquarters
Document Type
Conference Paper
Authors
Chaban, Galina M.
(NASA Ames Research Center Moffett Field, CA, United States)
Date Acquired
August 23, 2013
Publication Date
February 2, 2005
Subject Category
Chemistry And Materials (General)
Meeting Information
Meeting: 229th ACS Meeting Presentation
Location: San Diego, CA
Country: United States
Start Date: March 13, 2005
End Date: March 17, 2005
Sponsors: American Chemical Society
Funding Number(s)
OTHER: 274-50-00-06
Distribution Limits
Public
Copyright
Work of the US Gov. Public Use Permitted.

Available Downloads

There are no available downloads for this record.
No Preview Available