Prediction and Analysis of IR Spectra using Unified Group Theory.pdf

We studied Standard and Unified group theories. Using a combination of Unified group theory and computer aided analysis, Gaussian09 [1] with GaussView [2] as a GUI and MOLVIB [3], we derived PED (potential energy distribution) data for molecular vibrations. We assigned IR spectra for three molecules: H2O, COCl2 and CH3NH2.

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Work Title Prediction and Analysis of IR Spectra using Unified Group Theory.pdf
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Open Access
Creators
  1. Mukerjee, Joshua Ming
  2. Al-Fahham, Yasin
  3. Kim, Hae-Won
Keyword
  1. Chemistry
  2. Correspondence Rules
  3. Water
  4. ACURA
  5. Vibrational Modes
  6. Methylamine
  7. PED
  8. Symmetry Elements
  9. Unified Group Theory
  10. IR Spectra
  11. Potential Energy Distribution
  12. Internal Symmetry Coordinates
  13. Abington
  14. Normal Modes
  15. IR Frequencies
  16. Gaussview
  17. Gaussian
  18. Carbonyl Dichloride
  19. Molecular Internal Vibration
License Attribution-NonCommercial-NoDerivs 3.0 United States
Work Type Poster
Publication Date April 9, 2016
Language
  1. English
Deposited July 31, 2016

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Version 1
published

  • Created
  • Added zpc289k462_version1_Prediction_and_Analysis_of_IR_Spectra_using_Unified_Group_Theory.pdf
  • Added Creator Mukerjee, Joshua Ming
  • Added Creator Al-Fahham, Yasin
  • Added Creator Kim, Hae-Won
  • Published