dec 9 2014 yunwen tao catco group department of chemistry southern methodist university local...

Dec 9 2014

YUNWEN TAO

CATCO GroupDepartment of ChemistrySouthern Methodist University

Local Vibrational Modes:The Unique Corresponding

Equivalent of Normal Vibrational Modes

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Vibrational Spectroscopy

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IR, RAMAN

http://webbook.nist.gov/cgi/cbook.cgi?ID=C7732185&Units=SI&Type=IR-SPEC&Index=1#IR-SPEC

(Normal) Vibrational Modes

http://chemwiki.ucdavis.edu/Physical_Chemistry/Spectroscopy/Vibrational_Spectroscopy/Vibrational_Modes

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3506 cm-1 3685 cm-1 1885 cm-1

With Vibrational Frequency and Vibrational Force Constant, to describe the bond strength.

(Normal) Vibrational Modes

http://chemwiki.ucdavis.edu/Physical_Chemistry/Spe·ctroscopy/Vibrational_Spectroscopy/Vibrational_Modes

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Normal Modes are Delocalized:1. Electronic Coupling2. Mass Coupling

Vibrational Eigenvalue Problem

Local Vibrational Modes

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Electronic DecouplingDiagonization 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)

Local Vibrational Modes

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Local Mode Vectors

Local Mode Force Constant

Local Mode Frequency

Zou W, Cremer D,THE JOURNAL OF CHEMICAL PHYSICS 137, 084114 (2012)

Local Vibrational Modes

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Local Vibrational Modes

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Other Applications

Strongest Bonds Hydrogen Bonding

Local Vibrational Modes

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Conclusion

Originated from IntuitionTenable in Theory

Powerful Tool

Thanks For Your Time.

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