A DFT treatments for studying the vibration frequencies and normal coordinates of cyclacene molecules with different diameters (Unit Construction of ZigZag SWCNTs)
Semi-empirical methods (MINDO/3, PM3) and Density Functional Theory calculations (DFT/ B3LYP/ 6-311G) were carried out to evaluate the vibration frequencies and Infra-Red (IR) absorption intensities for equilibrium geometries, of 6,7,8,10 and 12 cyclacene's molecules of different diameters for...
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| Format: | Article |
| Language: | English |
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University of Baghdad
2012-10-01
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| Series: | Iraqi Journal of Physics |
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| Online Access: | https://ijp.uobaghdad.edu.iq/index.php/physics/article/view/761 |