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Dec 9 2014 YUNWEN TAO CATCO Group Department of Chemistry Southern Methodist University Local Vibrational Modes: The Unique Corresponding Equivalent of.

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Presentation on theme: "Dec 9 2014 YUNWEN TAO CATCO Group Department of Chemistry Southern Methodist University Local Vibrational Modes: The Unique Corresponding Equivalent of."— Presentation transcript:

1 Dec 9 2014 YUNWEN TAO CATCO Group Department of Chemistry Southern Methodist University Local Vibrational Modes: The Unique Corresponding Equivalent of Normal Vibrational Modes Southern Methodist University Veritas Liberabit Vos The Truth Shall Set You Free

2 Vibrational Spectroscopy Southern Methodist University Veritas Liberabit Vos The Truth Shall Set You Free IR, RAMAN http://webbook.nist.gov/cgi/cbook.cgi?ID=C7732185&Units=SI&Type=IR-SPEC&Index=1#IR-SPEC

3 (Normal) Vibrational Modes http://chemwiki.ucdavis.edu/Physical_Chemistry/Spectroscopy/Vibrational_Spectroscopy/Vibrational_Modes Southern Methodist University Veritas Liberabit Vos The Truth Shall Set You Free 3506 cm -1 3685 cm -1 1885 cm -1 With Vibrational Frequency and Vibrational Force Constant, to describe the bond strength.

4 (Normal) Vibrational Modes http://chemwiki.ucdavis.edu/Physical_Chemistry/Spe·ctroscopy/Vibrational_Spectroscopy/Vibrational_Modes Southern Methodist University Veritas Liberabit Vos The Truth Shall Set You Free Normal Modes are Delocalized: 1. Electronic Coupling 2. Mass Coupling Vibrational Eigenvalue Problem

5 Local Vibrational Modes Southern Methodist University Veritas Liberabit Vos The Truth Shall Set You Free Electronic Decoupling Diagonization of Force constant Matrix Mass Decoupling Local Modes are extracted from the Normal Modes expressed in internal coordinates. H Zou W, Cremer D,THE JOURNAL OF CHEMICAL PHYSICS 137, 084114 (2012)

6 Local Vibrational Modes Southern Methodist University Veritas Liberabit Vos The Truth Shall Set You Free Local Mode Vectors Local Mode Force Constant Local Mode Frequency Zou W, Cremer D,THE JOURNAL OF CHEMICAL PHYSICS 137, 084114 (2012)

7 Local Vibrational Modes Southern Methodist University Veritas Liberabit Vos The Truth Shall Set You Free

8 Local Vibrational Modes Southern Methodist University Veritas Liberabit Vos The Truth Shall Set You Free Other Applications Strongest Bonds Hydrogen Bonding

9 Local Vibrational Modes Southern Methodist University Veritas Liberabit Vos The Truth Shall Set You Free Conclusion Originated from Intuition Tenable in Theory Powerful Tool

10 Thanks For Your Time. Southern Methodist University Veritas Liberabit Vos The Truth Shall Set You Free

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