Resonance vibrational Raman optical activity: a time-dependent density functional theory approach.

Resonance vibrational Raman optical activity: a time-dependent density functional theory approach. Research Abstract Details 

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Resonance vibrational Raman optical activity: a time-dependent density functional theory approach. Abstract Text:

L Jensen,J Autschbach,M Krykunov,G C Schatz,L Jensen,J Autschbach,M Krykunov,G C Schatz,

We present a method to calculate both on- and off-resonance vibrational Raman optical activities (VROAs) of molecules using time-dependent density functional theory. This is an extension of a method to calculate the normal VROA by including a finite lifetime of the electronic excited states in all calculated properties. The method is based on a short-time approximation to Raman scattering and is, in the off-resonance case, identical to the standard theory of Placzek. The normal and resonance VROA spectra are calculated from geometric derivatives of the different generalized polarizabilites obtained using linear response theory which includes a damping term to account for the finite lifetime. Gauge-origin independent results for normal VROA have been ensured using either the modified-velocity gauge or gauge-included atomic orbitals. For the resonance VROA only the modified-velocity gauge has been implemented. We present some initial results for H(2)O(2) and (S)-methyloxirane and compare with predictions from a simple two-state approximation.

Resonance vibrational Raman optical activity: a time-dependent density functional theory approach. Publishing Authors By Initials

L Jensen,J Autschbach,M Krykunov,GC Schatz,L Jensen,J Autschbach,M Krykunov,GC Schatz,

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Resonance vibrational Raman optical activity: a time-dependent density functional theory approach. Journal Published:

PUBLICATION TYPE: Journal Article

Journal: The Journal of chemical physics

VOLUME: 127

Page Numbers: 134101

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ISSN: 0021-9606

DAY: 7

MONTH: Oct

YEAR: 2007

Resonance vibrational Raman optical activity: a time-dependent density functional theory approach. Information

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LANGUAGE: eng

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Grant and Affiliation Information for Resonance vibrational Raman optical activity: a time-dependent density functional theory approach.

AFFILIATION: Department of Chemistry, Northwestern University, Evanston, Illinois 60208-3113, USA. l.jensen@chem.northwestern.edu

Country: United States

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MEDLINETA: J Chem Phys

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