Downloaded by STANFORD UNIV GREEN LIBR on September 14, 2012 | http://pubs.acs.org Publication Date: June 3, 2002 | doi: 10.1021/bk-2002-0820.ch003
Chapter 3
A Combined Time Correlation Function and Instantaneous Normal Mode Investigation of Liquid-State Vibrational Spectroscopy 1
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Preston B. Moore , Heather Ahlborn , and Brian Space 1
Department of Chemistry, University of Pennsylvania, 231 South34thStreet, Philadelphia,PA19104-6323 Department of Chemistry, University of South Florida,4202East Fowler Avenue, CHE 305, Tampa,FL33620-5250 2
Abstract Our work investigates the instantaneous normal mode(INM)and time correlation function (TCF) of several different liquids and com -pares the results with the experimental infrared (IR) and Raman spectra. Our work demonstrates thatINMandTCFmethods can be used in a complementary fashion in describing liquid state vi -brational spectroscopy. INM derived spectra often lead to inter molecular spectra that are in agreement with corresponding TCF results, suggesting that the inter-molecular dynamics can be inter -preted as oscillations. TCF derived spectra, while formally exact in the low frequencyregime(hω
