dec 9 2014 yunwen tao catco group department of chemistry southern methodist university local...
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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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Veritas Liberabit VosThe 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
(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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Veritas Liberabit VosThe Truth Shall Set You Free
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
SouthernMethodistUniversity
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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
SouthernMethodistUniversity
Veritas Liberabit VosThe Truth Shall Set You Free
Local Vibrational Modes
SouthernMethodistUniversity
Veritas Liberabit VosThe Truth Shall Set You Free
Other Applications
Strongest Bonds Hydrogen Bonding
Local Vibrational Modes
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Veritas Liberabit VosThe Truth Shall Set You Free
Conclusion
Originated from IntuitionTenable in Theory
Powerful Tool
Thanks For Your Time.
SouthernMethodistUniversity
Veritas Liberabit VosThe Truth Shall Set You Free