Document Detail

Interpretation of IR and Raman Line Shapes for H(2)O and D(2)O Ice Ih.
MedLine Citation:
PMID:  23057540     Owner:  NLM     Status:  Publisher    
Noticeable differences between the vibrational (IR and Raman) spectra of neat H2O and D2O ice Ih are observed experimentally. Here we employ our theoretical mixed quantum/classical approach to investigate these differences. We find reasonable agreement between calculated and experimental line shapes at both high and low temperatures. From understanding the structure of ice Ih and its vibrational exciton Hamiltonian, we provide assignments of the IR and Raman spectral features for both H2O and D2O ice Ih. We find that in H2O ice these features are due to strong and weak intermolecular coupling, and not to intramolecular coupling. The differences between H2O and D2O ice spectra are attributed to the significantly stronger intramolecular coupling in D2O ice. Our conclusion for both H2O and D2O ice is that the molecular symmetric and anti-symmetric normal modes do not form a useful basis for understanding OH or OD stretch spectroscopy.
Liang Shi; Scott Gruenbaum; James L Skinner
Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2012-10-12
Journal Detail:
Title:  The journal of physical chemistry. B     Volume:  -     ISSN:  1520-5207     ISO Abbreviation:  J Phys Chem B     Publication Date:  2012 Oct 
Date Detail:
Created Date:  2012-10-12     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  101157530     Medline TA:  J Phys Chem B     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
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