Open AccessConstruct the Character Table of D7h Point Group and Apply it for Classify the (3N-6) Modes of Vibration for the [7] Cyclacene (Linear) Monoring Molecule
Author(s) -
Rehab M. Kubba
Publication year - 2019
Publication title -
iraqi journal of science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.152
H-Index - 4
eISSN - 2312-1637
pISSN - 0067-2904
DOI - 10.24996/ijs.2019.60.10.1
Subject(s) - character table , table (database) , raman spectroscopy , point group , symmetry (geometry) , group (periodic table) , vibration , normal mode , character (mathematics) , molecule , gaussian , periodic table , molecular vibration , degrees of freedom (physics and chemistry) , group theory , chemistry , molecular physics , computational chemistry , quantum mechanics , physics , mathematics , geometry , computer science , data mining
The character table or the table of eigen values for the D7h point group, which is not found in the literature was constructed. The constructed table is used to classify all modes of the vibrational frequencies of the IR and Raman spectra for any compound or molecule that has the D7h symmetry in the Point Group. For that, it was used for classifying all the modes of vibrational frequencies of the [7] cyclacene (linear) monitoring molecule, possessing D7h symmetry. The constructed table was used to classify the symmetry species for the total degrees of freedom, total degrees of transition, total degrees of rotation and for the total degrees of modes of vibration (3N-6) for this tube. The character table was also used to determine the active and inactive modes of vibration in the IR and Raman spectra.Also,determining the polarized and non-polarized vibrational frequencies in the Raman spectrum, and used for describing the complete physical structure of the studied molecule after extracting its geometric shape. The methods of quantum mechanics calculations PM3 and DFT were used for this purpose applying the Gaussian 09 program.