A Combined Time Correlation Function and Instantaneous Normal

Jun 3, 2002 - 1 Department of Chemistry, University of Pennsylvania, 231 South 34th Street, Philadelphia, PA 19104-6323. 2 Department of Chemistry, ...
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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